3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile

C12H13F3N2 — CID 143851347

IUPAC3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCNc1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C12H13F3N2/c1-3-6-17-10-5-4-9(7-16)11(8(10)2)12(13,14)15/h4-5,17H,3,6H2,1-2H3
InChIKeyOMKIZOWSHXUZRG-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.71
Rot. Bonds3

About 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile

3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 143851347) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID143851347
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCNc1ccc(C#N)c(C(F)(F)F)c1C
InChIInChI=1S/C12H13F3N2/c1-3-6-17-10-5-4-9(7-16)11(8(10)2)12(13,14)15/h4-5,17H,3,6H2,1-2H3
InChIKeyOMKIZOWSHXUZRG-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-2-methoxy-2-methylbutanamide
CID 155713592
2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxypropanoic acid
CID 66980985
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-(hydroxymethyl)-2-methyl-3-(trifluoromethyl)benzonitrile
CID 131581484
2-methyl-3-(2,2,2-trifluoroethylamino)benzonitrile
CID 151389625
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
2-(propylamino)thiophene-3-carbonitrile
CID 63091632
4-(cyclopentanecarbonyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 138110966
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
2-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]imino-3-hydroxypropanoic acid
CID 162563846

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile (CID 143851347) is 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile is CCCNc1ccc(C#N)c(C(F)(F)F)c1C.
What is the InChIKey of 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is OMKIZOWSHXUZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-3-6-17-10-5-4-9(7-16)11(8(10)2)12(13,14)15/h4-5,17H,3,6H2,1-2H3.
What are the key properties of 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile?
3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(propylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143851347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).