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

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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).