1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate

C84H76BrClF10N10O5 — CID 163733132

IUPAC1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate
SMILESCC(F)(F)c1cccc(Br)c1.CC(F)(F)c1cccc(N)c1.CC(F)(F)c1cccc(NC(=O)N2CCn3ncc(-c4ccc(F)cc4)c3C2)c1.CC(F)(F)c1cccc(NC(=O)Oc2ccccc2)c1.Fc1ccc(-c2cnn3c2CNCC3)cc1.O=C(Cl)Oc1ccccc1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19F3N4O.C15H13F2NO2.C13H11N.C12H12FN3.C8H7BrF2.C8H9F2N.C7H5ClO2/c1-21(23,24)15-3-2-4-17(11-15)26-20(29)27-9-10-28-19(13-27)18(12-25-28)14-5-7-16(22)8-6-14;1-15(16,17)11-6-5-7-12(10-11)18-14(19)20-13-8-3-2-4-9-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-3-1-9(2-4-10)11-7-15-16-6-5-14-8-12(11)16;1-8(10,11)6-3-2-4-7(9)5-6;1-8(9,10)6-3-2-4-7(11)5-6;8-7(9)10-6-4-2-1-3-5-6/h2-8,11-12H,9-10,13H2,1H3,(H,26,29);2-10H,1H3,(H,18,19);1-10,14H;1-4,7,14H,5-6,8H2;2-5H,1H3;2-5H,11H2,1H3;1-5H
InChIKeyLBHZJKKKBMYFOI-UHFFFAOYSA-N
MW1610.93 g/mol
LogP22.52
Rot. Bonds12

About 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate

1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate (PubChem CID 163733132) has the molecular formula C84H76BrClF10N10O5 and a molecular weight of 1610.93 g/mol. Its IUPAC name is 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate.

Molecular Properties

Compound Name1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate
PubChem CID163733132
Molecular FormulaC84H76BrClF10N10O5
Molecular Weight1610.93 g/mol
Exact Mass1608.47
IUPAC Name1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate
SMILESCC(F)(F)c1cccc(Br)c1.CC(F)(F)c1cccc(N)c1.CC(F)(F)c1cccc(NC(=O)N2CCn3ncc(-c4ccc(F)cc4)c3C2)c1.CC(F)(F)c1cccc(NC(=O)Oc2ccccc2)c1.Fc1ccc(-c2cnn3c2CNCC3)cc1.O=C(Cl)Oc1ccccc1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19F3N4O.C15H13F2NO2.C13H11N.C12H12FN3.C8H7BrF2.C8H9F2N.C7H5ClO2/c1-21(23,24)15-3-2-4-17(11-15)26-20(29)27-9-10-28-19(13-27)18(12-25-28)14-5-7-16(22)8-6-14;1-15(16,17)11-6-5-7-12(10-11)18-14(19)20-13-8-3-2-4-9-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-3-1-9(2-4-10)11-7-15-16-6-5-14-8-12(11)16;1-8(10,11)6-3-2-4-7(9)5-6;1-8(9,10)6-3-2-4-7(11)5-6;8-7(9)10-6-4-2-1-3-5-6/h2-8,11-12H,9-10,13H2,1H3,(H,26,29);2-10H,1H3,(H,18,19);1-10,14H;1-4,7,14H,5-6,8H2;2-5H,1H3;2-5H,11H2,1H3;1-5H
InChIKeyLBHZJKKKBMYFOI-UHFFFAOYSA-N
XLogP22.52
TPSA194.51 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.93
LogP ≤ 522.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;methane;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate
CID 157484847
tert-butyl (6S)-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-N-[3-(difluoromethyl)-4,5-difluorophenyl]-6-methyl-3-(2-oxopyrrolidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-[3-(difluoromethyl)-4,5-difluorophenyl]carbamate
CID 158413531
4-bromo-2-(difluoromethyl)pyridine;2-(difluoromethyl)pyridin-4-amine;2-[2-(difluoromethyl)-4-pyridinyl]-1-[3-(2,4-difluorophenyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;3-(2,4-difluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;diphenylmethanimine;phenyl carbonochloridate;phenyl N-[2-(difluoromethyl)-4-pyridinyl]carbamate
CID 159486442

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate?
The IUPAC name of 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate (CID 163733132) is 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate.
What is the SMILES notation for 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate?
The canonical SMILES for 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate is CC(F)(F)c1cccc(Br)c1.CC(F)(F)c1cccc(N)c1.CC(F)(F)c1cccc(NC(=O)N2CCn3ncc(-c4ccc(F)cc4)c3C2)c1.CC(F)(F)c1cccc(NC(=O)Oc2ccccc2)c1.Fc1ccc(-c2cnn3c2CNCC3)cc1.O=C(Cl)Oc1ccccc1.[H]N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate?
The InChIKey is LBHZJKKKBMYFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O.C15H13F2NO2.C13H11N.C12H12FN3.C8H7BrF2.C8H9F2N.C7H5ClO2/c1-21(23,24)15-3-2-4-17(11-15)26-20(29)27-9-10-28-19(13-27)18(12-25-28)14-5-7-16(22)8-6-14;1-15(16,17)11-6-5-7-12(10-11)18-14(19)20-13-8-3-2-4-9-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;13-10-3-1-9(2-4-10)11-7-15-16-6-5-14-8-12(11)16;1-8(10,11)6-3-2-4-7(9)5-6;1-8(9,10)6-3-2-4-7(11)5-6;8-7(9)10-6-4-2-1-3-5-6/h2-8,11-12H,9-10,13H2,1H3,(H,26,29);2-10H,1H3,(H,18,19);1-10,14H;1-4,7,14H,5-6,8H2;2-5H,1H3;2-5H,11H2,1H3;1-5H.
What are the key properties of 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate?
1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate has a molecular weight of 1610.93 g/mol, XLogP of 22.52, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(1,1-difluoroethyl)benzene;3-(1,1-difluoroethyl)aniline;N-[3-(1,1-difluoroethyl)phenyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;diphenylmethanimine;3-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;phenyl carbonochloridate;phenyl N-[3-(1,1-difluoroethyl)phenyl]carbamate is sourced from PubChem (CID 163733132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).