1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane

C13H16ClF3N2 — CID 115101708

IUPAC1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClF3N2/c14-11-4-1-3-10(7-11)9-19-6-2-5-18-8-12(19)13(15,16)17/h1,3-4,7,12,18H,2,5-6,8-9H2
InChIKeyQTIIWMLJVSIMSX-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.07
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane

1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane (PubChem CID 115101708) has the molecular formula C13H16ClF3N2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane
PubChem CID115101708
Molecular FormulaC13H16ClF3N2
Molecular Weight292.73 g/mol
Exact Mass292.10
IUPAC Name1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane
SMILESFC(F)(F)C1CNCCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClF3N2/c14-11-4-1-3-10(7-11)9-19-6-2-5-18-8-12(19)13(15,16)17/h1,3-4,7,12,18H,2,5-6,8-9H2
InChIKeyQTIIWMLJVSIMSX-UHFFFAOYSA-N
XLogP3.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
2-(3-chlorophenyl)-1-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]piperazine
CID 120780133
(3aR,8aR)-4-[(3-chlorophenyl)methyl]-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine
CID 178143434
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-(3-fluorophenyl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101727
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120780112
(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 7171836
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 114339176
(1R)-2-[(3-chlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231445
(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane (CID 115101708) is 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane is FC(F)(F)C1CNCCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
The InChIKey is QTIIWMLJVSIMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2/c14-11-4-1-3-10(7-11)9-19-6-2-5-18-8-12(19)13(15,16)17/h1,3-4,7,12,18H,2,5-6,8-9H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane?
1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane has a molecular weight of 292.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 115101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).