1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one

C11H12F3NO — CID 129043907

IUPAC1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one
SMILESCCCC(=O)C1=CCC=C(C(F)(F)F)N=C1
InChIInChI=1S/C11H12F3NO/c1-2-4-9(16)8-5-3-6-10(15-7-8)11(12,13)14/h5-7H,2-4H2,1H3
InChIKeyYCOIHQLYGRDULW-UHFFFAOYSA-N
MW231.22 g/mol
LogP3.20
Rot. Bonds3

About 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one

1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one (PubChem CID 129043907) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one
PubChem CID129043907
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one
SMILESCCCC(=O)C1=CCC=C(C(F)(F)F)N=C1
InChIInChI=1S/C11H12F3NO/c1-2-4-9(16)8-5-3-6-10(15-7-8)11(12,13)14/h5-7H,2-4H2,1H3
InChIKeyYCOIHQLYGRDULW-UHFFFAOYSA-N
XLogP3.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one (CID 129043907) is 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one is CCCC(=O)C1=CCC=C(C(F)(F)F)N=C1.
What is the InChIKey of 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one?
The InChIKey is YCOIHQLYGRDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c1-2-4-9(16)8-5-3-6-10(15-7-8)11(12,13)14/h5-7H,2-4H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one?
1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one has a molecular weight of 231.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)-4H-azepin-6-yl]butan-1-one is sourced from PubChem (CID 129043907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).