3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile

C12H12F3N3 — CID 117013006

IUPAC3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile
SMILESN#CC1(N)CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)9-3-1-2-4-10(9)18-6-5-11(17,7-16)8-18/h1-4H,5-6,8,17H2
InChIKeyUIWTZMKSBXNBFP-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.14
Rot. Bonds1

About 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile

3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile (PubChem CID 117013006) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile
PubChem CID117013006
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile
SMILESN#CC1(N)CCN(c2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)9-3-1-2-4-10(9)18-6-5-11(17,7-16)8-18/h1-4H,5-6,8,17H2
InChIKeyUIWTZMKSBXNBFP-UHFFFAOYSA-N
XLogP2.14
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325295
4-amino-1-(2-cyanophenyl)piperidine-4-carbonitrile
CID 117013110
1-[2-(trifluoromethyl)phenyl]piperidine-4-carbonitrile
CID 117003363
3-amino-1-(2-methoxy-5-methylphenyl)pyrrolidine-3-carbonitrile
CID 117013000
3-amino-1-(4-chloro-2-methylphenyl)pyrrolidine-3-carbonitrile
CID 117012987
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)benzonitrile
CID 139600931
(3R,5R)-3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]piperazine
CID 94502238
3-amino-1-(4-ethylphenyl)pyrrolidine-3-carbonitrile
CID 117012971
1-(2-tert-butylphenyl)-3-fluoro-3-methylpyrrolidine
CID 167663037
4-amino-1-pyridin-2-ylpiperidine-4-carbonitrile
CID 170991125
[3-amino-1-(2-tert-butylphenyl)pyrrolidin-3-yl]methanol
CID 117012233

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile (CID 117013006) is 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile is N#CC1(N)CCN(c2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile?
The InChIKey is UIWTZMKSBXNBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)9-3-1-2-4-10(9)18-6-5-11(17,7-16)8-18/h1-4H,5-6,8,17H2.
What are the key properties of 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile?
3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile has a molecular weight of 255.24 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 117013006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).