1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one

C14H17F3N2O2 — CID 167755010

IUPAC1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(C(N2CCNC(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-11-4-2-10(3-5-11)13(14(15,16)17)19-8-6-12(20)18-7-9-19/h2-5,13H,6-9H2,1H3,(H,18,20)
InChIKeyVRKKZXWAJIAUEG-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.12
Rot. Bonds3

About 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one

1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one (PubChem CID 167755010) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
PubChem CID167755010
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
SMILESCOc1ccc(C(N2CCNC(=O)CC2)C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O2/c1-21-11-4-2-10(3-5-11)13(14(15,16)17)19-8-6-12(20)18-7-9-19/h2-5,13H,6-9H2,1H3,(H,18,20)
InChIKeyVRKKZXWAJIAUEG-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-2,2,2-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]piperazine;dihydrochloride
CID 171295848
1-[(1R)-1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine
CID 171179796
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
trimethyl-[4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenoxy]silane;hydrochloride
CID 171176581
1-[(1S)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine
CID 171176906
1-[(1R)-2,2,2-trifluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171180299
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-methylphenyl)ethyl]piperazine;hydrochloride
CID 171177750
1-cyclohexyl-4-[2,2,2-trifluoro-1-[4-(4-methoxyphenyl)sulfinylphenyl]ethyl]piperazine
CID 10299489
1-[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178506
1-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylphenyl)ethyl]piperazine
CID 171178301
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
(4-methoxyphenyl)-piperazin-1-ylmethanamine
CID 116939730

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one (CID 167755010) is 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one is COc1ccc(C(N2CCNC(=O)CC2)C(F)(F)F)cc1.
What is the InChIKey of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
The InChIKey is VRKKZXWAJIAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-21-11-4-2-10(3-5-11)13(14(15,16)17)19-8-6-12(20)18-7-9-19/h2-5,13H,6-9H2,1H3,(H,18,20).
What are the key properties of 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one?
1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one has a molecular weight of 302.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 167755010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).