1-[4-(trifluoromethyl)phenyl]azepan-2-one

C13H14F3NO — CID 154102957

IUPAC1-[4-(trifluoromethyl)phenyl]azepan-2-one
SMILESO=C1CCCCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)10-5-7-11(8-6-10)17-9-3-1-2-4-12(17)18/h5-8H,1-4,9H2
InChIKeyIWYHYOBZIVSLMU-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.61
Rot. Bonds1

About 1-[4-(trifluoromethyl)phenyl]azepan-2-one

1-[4-(trifluoromethyl)phenyl]azepan-2-one (PubChem CID 154102957) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]azepan-2-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]azepan-2-one
PubChem CID154102957
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-[4-(trifluoromethyl)phenyl]azepan-2-one
SMILESO=C1CCCCCN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c14-13(15,16)10-5-7-11(8-6-10)17-9-3-1-2-4-12(17)18/h5-8H,1-4,9H2
InChIKeyIWYHYOBZIVSLMU-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-(4-chlorophenyl)piperidin-2-one
CID 53422142
1-methyl-3-(trifluoromethylsulfanyl)benzene;1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 143688899
(2R)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8967599
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
1-(4-ethenylphenyl)azepan-2-one
CID 155576688
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557
1-(4-nitrophenyl)azepan-2-one
CID 58962770
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]acetamide
CID 24618121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]azepan-2-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]azepan-2-one (CID 154102957) is 1-[4-(trifluoromethyl)phenyl]azepan-2-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]azepan-2-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]azepan-2-one is O=C1CCCCCN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]azepan-2-one?
The InChIKey is IWYHYOBZIVSLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)10-5-7-11(8-6-10)17-9-3-1-2-4-12(17)18/h5-8H,1-4,9H2.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]azepan-2-one?
1-[4-(trifluoromethyl)phenyl]azepan-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]azepan-2-one is sourced from PubChem (CID 154102957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).