1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C13H14ClF3N2O — CID 75439271

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H14ClF3N2O/c14-11-2-1-9(7-10(11)13(15,16)17)8-19-5-3-12(20)18-4-6-19/h1-2,7H,3-6,8H2,(H,18,20)
InChIKeyZRSKEJBHLCVQOY-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.68
Rot. Bonds2

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 75439271) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID75439271
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CCN1
InChIInChI=1S/C13H14ClF3N2O/c14-11-2-1-9(7-10(11)13(15,16)17)8-19-5-3-12(20)18-4-6-19/h1-2,7H,3-6,8H2,(H,18,20)
InChIKeyZRSKEJBHLCVQOY-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
CID 44581088
1-[8-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 97449081
2-[[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043079
1-benzyl-1,4-diazepan-5-one;1-methyl-1,4-diazepan-5-one
CID 91058737
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119034117
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
1-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-5-one
CID 63002654
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-one
CID 59534346
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione
CID 69163750

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 75439271) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CCN1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ZRSKEJBHLCVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c14-11-2-1-9(7-10(11)13(15,16)17)8-19-5-3-12(20)18-4-6-19/h1-2,7H,3-6,8H2,(H,18,20).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 306.72 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75439271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).