2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C14H11F4N3O — CID 72905546

IUPAC2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc21
InChIInChI=1S/C14H11F4N3O/c15-9-6-7(14(16,17)18)3-4-8(9)12-20-10-2-1-5-19-13(22)11(10)21-12/h3-4,6H,1-2,5H2,(H,19,22)(H,20,21)
InChIKeyKPJLJQSZGINKAO-UHFFFAOYSA-N
MW313.25 g/mol
LogP2.91
Rot. Bonds1

About 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 72905546) has the molecular formula C14H11F4N3O and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID72905546
Molecular FormulaC14H11F4N3O
Molecular Weight313.25 g/mol
Exact Mass313.08
IUPAC Name2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESO=C1NCCCc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc21
InChIInChI=1S/C14H11F4N3O/c15-9-6-7(14(16,17)18)3-4-8(9)12-20-10-2-1-5-19-13(22)11(10)21-12/h3-4,6H,1-2,5H2,(H,19,22)(H,20,21)
InChIKeyKPJLJQSZGINKAO-UHFFFAOYSA-N
XLogP2.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 72905546) is 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is O=C1NCCCc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc21.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is KPJLJQSZGINKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O/c15-9-6-7(14(16,17)18)3-4-8(9)12-20-10-2-1-5-19-13(22)11(10)21-12/h3-4,6H,1-2,5H2,(H,19,22)(H,20,21).
What are the key properties of 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 313.25 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 72905546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).