1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

C19H27F5N2 — CID 158339722

IUPAC1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESC.CC(C)c1cnn(CC(F)(F)F)c1.Cc1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C10H12F2.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyGQZYFVFOYWRPAS-UHFFFAOYSA-N
MW378.43 g/mol
LogP6.60
Rot. Bonds3

About 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole

1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 158339722) has the molecular formula C19H27F5N2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID158339722
Molecular FormulaC19H27F5N2
Molecular Weight378.43 g/mol
Exact Mass378.21
IUPAC Name1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESC.CC(C)c1cnn(CC(F)(F)F)c1.Cc1cc(C(C)C)cc(F)c1F
InChIInChI=1S/C10H12F2.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;3-4,6H,5H2,1-2H3;1H4
InChIKeyGQZYFVFOYWRPAS-UHFFFAOYSA-N
XLogP6.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-4-phenyl-1H-pyrazole
CID 13692442
3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 45227951
4-(1-tert-butyl-1H-pyrazol-4-yl)-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 50981214
1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
CID 56861411
US10155727, Example 45
CID 118864282
US10155727, Example 33
CID 118864418
3-[2-(4-fluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 56865788
1-methyl-4-phenyl-3-trifluoromethyl-1H-pyrazole
CID 2740138
1-Benzyl-4-phenylpyrazole
CID 42628228
[3-(1-methyl-1H-pyrazol-4-yl)phenyl]methanamine
CID 61033657
3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 45231379
3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
CID 45234088

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole (CID 158339722) is 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is C.CC(C)c1cnn(CC(F)(F)F)c1.Cc1cc(C(C)C)cc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is GQZYFVFOYWRPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2.C8H11F3N2.CH4/c1-6(2)8-4-7(3)10(12)9(11)5-8;1-6(2)7-3-12-13(4-7)5-8(9,10)11;/h4-6H,1-3H3;3-4,6H,5H2,1-2H3;1H4.
What are the key properties of 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole?
1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 378.43 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methyl-5-propan-2-ylbenzene;methane;4-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 158339722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).