5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine

C43H53BrF9N3O7 — CID 159466166

IUPAC5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(OCc2cc(F)c(F)c(F)c2)C1.Fc1cc(CBr)cc(F)c1F.NC1CC(OCc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C16H20F3NO3.C11H12F3NO.C9H17NO3.C7H4BrF3/c1-16(2,3)23-15(21)20-10-6-11(7-10)22-8-9-4-12(17)14(19)13(18)5-9;12-9-1-6(2-10(13)11(9)14)5-16-8-3-7(15)4-8;1-9(2,3)13-8(12)10-6-4-7(11)5-6;8-3-4-1-5(9)7(11)6(10)2-4/h4-5,10-11H,6-8H2,1-3H3,(H,20,21);1-2,7-8H,3-5,15H2;6-7,11H,4-5H2,1-3H3,(H,10,12);1-2H,3H2
InChIKeyLVFCFPDJFUSKCA-UHFFFAOYSA-N
MW974.80 g/mol
LogP9.82
Rot. Bonds9

About 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine

5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine (PubChem CID 159466166) has the molecular formula C43H53BrF9N3O7 and a molecular weight of 974.80 g/mol. Its IUPAC name is 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine.

Molecular Properties

Compound Name5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine
PubChem CID159466166
Molecular FormulaC43H53BrF9N3O7
Molecular Weight974.80 g/mol
Exact Mass973.29
IUPAC Name5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine
SMILESCC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(OCc2cc(F)c(F)c(F)c2)C1.Fc1cc(CBr)cc(F)c1F.NC1CC(OCc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C16H20F3NO3.C11H12F3NO.C9H17NO3.C7H4BrF3/c1-16(2,3)23-15(21)20-10-6-11(7-10)22-8-9-4-12(17)14(19)13(18)5-9;12-9-1-6(2-10(13)11(9)14)5-16-8-3-7(15)4-8;1-9(2,3)13-8(12)10-6-4-7(11)5-6;8-3-4-1-5(9)7(11)6(10)2-4/h4-5,10-11H,6-8H2,1-3H3,(H,20,21);1-2,7-8H,3-5,15H2;6-7,11H,4-5H2,1-3H3,(H,10,12);1-2H,3H2
InChIKeyLVFCFPDJFUSKCA-UHFFFAOYSA-N
XLogP9.82
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.80
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine with MolForge

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Related Compounds

tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-(3-pyrimidin-2-yloxycyclobutyl)carbamate;3-pyrimidin-2-yloxycyclobutan-1-amine
CID 159693420
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl 2-methylidene-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
CID 151750721
tert-butyl N-[3-(3-hydroxypropoxy)cyclobutyl]carbamate
CID 146599452
tert-butyl N-[(1R,3S,5S)-3-hydroxy-5-(trifluoromethyl)cyclohexyl]carbamate
CID 129413231
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
CID 90020389
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-(3-prop-1-en-2-yloxycyclobutyl)carbamate
CID 163950000

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine?
The IUPAC name of 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine (CID 159466166) is 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine.
What is the SMILES notation for 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine?
The canonical SMILES for 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine is CC(C)(C)OC(=O)NC1CC(O)C1.CC(C)(C)OC(=O)NC1CC(OCc2cc(F)c(F)c(F)c2)C1.Fc1cc(CBr)cc(F)c1F.NC1CC(OCc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine?
The InChIKey is LVFCFPDJFUSKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3.C11H12F3NO.C9H17NO3.C7H4BrF3/c1-16(2,3)23-15(21)20-10-6-11(7-10)22-8-9-4-12(17)14(19)13(18)5-9;12-9-1-6(2-10(13)11(9)14)5-16-8-3-7(15)4-8;1-9(2,3)13-8(12)10-6-4-7(11)5-6;8-3-4-1-5(9)7(11)6(10)2-4/h4-5,10-11H,6-8H2,1-3H3,(H,20,21);1-2,7-8H,3-5,15H2;6-7,11H,4-5H2,1-3H3,(H,10,12);1-2H,3H2.
What are the key properties of 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine?
5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine has a molecular weight of 974.80 g/mol, XLogP of 9.82, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,2,3-trifluorobenzene;tert-butyl N-(3-hydroxycyclobutyl)carbamate;tert-butyl N-[3-[(3,4,5-trifluorophenyl)methoxy]cyclobutyl]carbamate;3-[(3,4,5-trifluorophenyl)methoxy]cyclobutan-1-amine is sourced from PubChem (CID 159466166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).