4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile

C12H13F3N2 — CID 43271422

IUPAC4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCCN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-3-6-17(2)10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyKDPXAKLZLCLGRR-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.42
Rot. Bonds3

About 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile

4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 43271422) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID43271422
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCCN(C)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-3-6-17(2)10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,3,6H2,1-2H3
InChIKeyKDPXAKLZLCLGRR-UHFFFAOYSA-N
XLogP3.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[methyl(2-methylsulfanylethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 112698451
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-[3-(dimethylamino)propyl-ethylamino]-2-(trifluoromethyl)benzonitrile
CID 102993184
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
CID 61452628
6-[methyl(propyl)amino]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 143050629
4-[methyl(3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 11694681
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile (CID 43271422) is 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile is CCCN(C)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KDPXAKLZLCLGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-3-6-17(2)10-5-4-9(8-16)11(7-10)12(13,14)15/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43271422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).