2-(butylamino)-5-(trifluoromethyl)benzonitrile

C12H13F3N2 — CID 43153532

IUPAC2-(butylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H13F3N2/c1-2-3-6-17-11-5-4-10(12(13,14)15)7-9(11)8-16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyZWHIEIZCIGZPGP-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.79
Rot. Bonds4

About 2-(butylamino)-5-(trifluoromethyl)benzonitrile

2-(butylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 43153532) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(butylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(butylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID43153532
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name2-(butylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H13F3N2/c1-2-3-6-17-11-5-4-10(12(13,14)15)7-9(11)8-16/h4-5,7,17H,2-3,6H2,1H3
InChIKeyZWHIEIZCIGZPGP-UHFFFAOYSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-[3-(oxolan-2-yl)propylamino]-5-(trifluoromethyl)benzonitrile
CID 115911107
2-[2-(2-methylprop-2-enoxy)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 115698517
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 133459087

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(butylamino)-5-(trifluoromethyl)benzonitrile (CID 43153532) is 2-(butylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(butylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(butylamino)-5-(trifluoromethyl)benzonitrile is CCCCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(butylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is ZWHIEIZCIGZPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-2-3-6-17-11-5-4-10(12(13,14)15)7-9(11)8-16/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of 2-(butylamino)-5-(trifluoromethyl)benzonitrile?
2-(butylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).