4-(pentylamino)-2-(trifluoromethyl)benzonitrile

C13H15F3N2 — CID 43138516

IUPAC4-(pentylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c1-2-3-4-7-18-11-6-5-10(9-17)12(8-11)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3
InChIKeyXZMMBGXMWYGWOK-UHFFFAOYSA-N
MW256.27 g/mol
LogP4.18
Rot. Bonds5

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

4-(pentylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 43138516) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-(pentylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(pentylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID43138516
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-(pentylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCCCCNc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2/c1-2-3-4-7-18-11-6-5-10(9-17)12(8-11)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3
InChIKeyXZMMBGXMWYGWOK-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 54.18
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

4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-[2-[ethyl(methyl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641514
2-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 115631457
2-amino-4-(octylamino)benzonitrile
CID 115566143
4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516

Frequently Asked Questions

What is the IUPAC name of 4-(pentylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(pentylamino)-2-(trifluoromethyl)benzonitrile (CID 43138516) is 4-(pentylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(pentylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(pentylamino)-2-(trifluoromethyl)benzonitrile is CCCCCNc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(pentylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XZMMBGXMWYGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-2-3-4-7-18-11-6-5-10(9-17)12(8-11)13(14,15)16/h5-6,8,18H,2-4,7H2,1H3.
What are the key properties of 4-(pentylamino)-2-(trifluoromethyl)benzonitrile?
4-(pentylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 256.27 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43138516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).