4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile

C12H11F3N2 — CID 11481851

IUPAC4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8,17H,1-2,7H2
InChIKeyYJTJAAIIWZCRAR-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.40
Rot. Bonds3

About 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile

4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 11481851) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID11481851
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8,17H,1-2,7H2
InChIKeyYJTJAAIIWZCRAR-UHFFFAOYSA-N
XLogP3.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-cyclopropylmethanesulfonamide
CID 65484374
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 133399650
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile (CID 11481851) is 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCC2CC2)cc1C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is YJTJAAIIWZCRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c13-12(14,15)11-5-10(4-3-9(11)6-16)17-7-8-1-2-8/h3-5,8,17H,1-2,7H2.
What are the key properties of 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile?
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 240.23 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11481851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).