2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

C14H16F3N3 — CID 61005026

IUPAC2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)12-4-1-3-11(9-12)13(10-18)20-7-2-5-19-6-8-20/h1,3-4,9,13,19H,2,5-8H2
InChIKeyNVKRTOBKERSFJG-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.57
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 61005026) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID61005026
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESN#CC(c1cccc(C(F)(F)F)c1)N1CCCNCC1
InChIInChI=1S/C14H16F3N3/c15-14(16,17)12-4-1-3-11(9-12)13(10-18)20-7-2-5-19-6-8-20/h1,3-4,9,13,19H,2,5-8H2
InChIKeyNVKRTOBKERSFJG-UHFFFAOYSA-N
XLogP2.57
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 1487174
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 60994386
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709
1-[1-[3-(trifluoromethyl)phenyl]pentyl]-1,4-diazepane
CID 4210350
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(2,4-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3297295
1-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 4646092
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 61005026) is 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is N#CC(c1cccc(C(F)(F)F)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is NVKRTOBKERSFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c15-14(16,17)12-4-1-3-11(9-12)13(10-18)20-7-2-5-19-6-8-20/h1,3-4,9,13,19H,2,5-8H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 283.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 61005026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).