7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine

C14H12F5N — CID 163592512

IUPAC7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine
SMILESCC1=NC(C2C=C(F)C(C(F)(F)F)=C(F)C2)=CC=CC1
InChIInChI=1S/C14H12F5N/c1-8-4-2-3-5-12(20-8)9-6-10(15)13(11(16)7-9)14(17,18)19/h2-3,5-6,9H,4,7H2,1H3
InChIKeyGQRMBQRCJWGBSK-UHFFFAOYSA-N
MW289.25 g/mol
LogP4.95
Rot. Bonds1

About 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine

7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine (PubChem CID 163592512) has the molecular formula C14H12F5N and a molecular weight of 289.25 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine
PubChem CID163592512
Molecular FormulaC14H12F5N
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine
SMILESCC1=NC(C2C=C(F)C(C(F)(F)F)=C(F)C2)=CC=CC1
InChIInChI=1S/C14H12F5N/c1-8-4-2-3-5-12(20-8)9-6-10(15)13(11(16)7-9)14(17,18)19/h2-3,5-6,9H,4,7H2,1H3
InChIKeyGQRMBQRCJWGBSK-UHFFFAOYSA-N
XLogP4.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine?
The IUPAC name of 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine (CID 163592512) is 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine.
What is the SMILES notation for 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine?
The canonical SMILES for 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine is CC1=NC(C2C=C(F)C(C(F)(F)F)=C(F)C2)=CC=CC1.
What is the InChIKey of 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine?
The InChIKey is GQRMBQRCJWGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N/c1-8-4-2-3-5-12(20-8)9-6-10(15)13(11(16)7-9)14(17,18)19/h2-3,5-6,9H,4,7H2,1H3.
What are the key properties of 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine?
7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine has a molecular weight of 289.25 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methyl-3H-azepine is sourced from PubChem (CID 163592512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).