1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane

C12H12BrF5N2 — CID 169249579

IUPAC1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2nc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C12H12BrF5N2/c13-8-2-3-9(12(16,17)18)19-10(8)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2
InChIKeyJGUGVSMSPTUELP-UHFFFAOYSA-N
MW359.14 g/mol
LogP4.49
Rot. Bonds1

About 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane

1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane (PubChem CID 169249579) has the molecular formula C12H12BrF5N2 and a molecular weight of 359.14 g/mol. Its IUPAC name is 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane.

Molecular Properties

Compound Name1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
PubChem CID169249579
Molecular FormulaC12H12BrF5N2
Molecular Weight359.14 g/mol
Exact Mass358.01
IUPAC Name1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
SMILESFC1(F)CCCN(c2nc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C12H12BrF5N2/c13-8-2-3-9(12(16,17)18)19-10(8)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2
InChIKeyJGUGVSMSPTUELP-UHFFFAOYSA-N
XLogP4.49
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.14
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-1H-1,6-naphthyridin-4-one
CID 169249533
2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 107404487
2-(azetidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126779013
[2-(6-azaspiro[2.5]octan-6-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 58873373
[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169248995
2-piperidin-1-yl-6-(trifluoromethyl)pyridine-3-carbaldehyde
CID 11482301
2-(3,3-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876405
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
2-(azepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877717
2-(azocan-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79876505
3-bromo-2-(3,3-difluoropyrrolidin-1-yl)pyridine
CID 86810762
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The IUPAC name of 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane (CID 169249579) is 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane.
What is the SMILES notation for 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The canonical SMILES for 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane is FC1(F)CCCN(c2nc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
The InChIKey is JGUGVSMSPTUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF5N2/c13-8-2-3-9(12(16,17)18)19-10(8)20-6-1-4-11(14,15)5-7-20/h2-3H,1,4-7H2.
What are the key properties of 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane?
1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane has a molecular weight of 359.14 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane is sourced from PubChem (CID 169249579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).