1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one

C13H15F3N2O — CID 65362122

IUPAC1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-4-1-3-10(7-11)9-18-6-2-5-17-8-12(18)19/h1,3-4,7,17H,2,5-6,8-9H2
InChIKeyXKUUKLHEJBXLOL-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.03
Rot. Bonds2

About 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one

1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 65362122) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID65362122
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)11-4-1-3-10(7-11)9-18-6-2-5-17-8-12(18)19/h1,3-4,7,17H,2,5-6,8-9H2
InChIKeyXKUUKLHEJBXLOL-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64884561
3-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362431
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1,5-bis[[3-(trifluoromethyl)phenyl]methyl]-1,5-diazacycloundecan-6-one
CID 102246471
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 154734264
1-[[3-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 13458726
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 113365948
4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]-3H-pyrrol-2-one
CID 174649113

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one (CID 65362122) is 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one is O=C1CNCCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is XKUUKLHEJBXLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)11-4-1-3-10(7-11)9-18-6-2-5-17-8-12(18)19/h1,3-4,7,17H,2,5-6,8-9H2.
What are the key properties of 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one?
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 272.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65362122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).