2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile

C13H14F3N3 — CID 63077486

IUPAC2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(c1cc(F)c(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C13H14F3N3/c14-10-6-9(7-11(15)13(10)16)12(8-17)19-4-1-2-18-3-5-19/h6-7,12,18H,1-5H2
InChIKeyIRPUJFWVZSQIET-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.96
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile

2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile (PubChem CID 63077486) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
PubChem CID63077486
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
SMILESN#CC(c1cc(F)c(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C13H14F3N3/c14-10-6-9(7-11(15)13(10)16)12(8-17)19-4-1-2-18-3-5-19/h6-7,12,18H,1-5H2
InChIKeyIRPUJFWVZSQIET-UHFFFAOYSA-N
XLogP1.96
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 79984500
2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457123
2-(7-bromo-1,3-benzodioxol-5-yl)-2-piperazin-1-ylacetonitrile
CID 43326692
1-[(1R)-2,2,2-trifluoro-1-(3,4,5-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171278008
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
2-piperazin-1-yl-2-(3,4,5-trifluorophenyl)acetic acid
CID 55148515

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile (CID 63077486) is 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile is N#CC(c1cc(F)c(F)c(F)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile?
The InChIKey is IRPUJFWVZSQIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-10-6-9(7-11(15)13(10)16)12(8-17)19-4-1-2-18-3-5-19/h6-7,12,18H,1-5H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile has a molecular weight of 269.27 g/mol, XLogP of 1.96, 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-(3,4,5-trifluorophenyl)acetonitrile is sourced from PubChem (CID 63077486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).