2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

C16H21F3N2 — CID 63512311

IUPAC2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCCCCN(c1ccc(C(F)(F)F)cc1C#N)C(C)C
InChIInChI=1S/C16H21F3N2/c1-4-5-6-9-21(12(2)3)15-8-7-14(16(17,18)19)10-13(15)11-20/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyHGSHYQFPYSQKHK-UHFFFAOYSA-N
MW298.35 g/mol
LogP4.98
Rot. Bonds6

About 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile

2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (PubChem CID 63512311) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
PubChem CID63512311
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile
SMILESCCCCCN(c1ccc(C(F)(F)F)cc1C#N)C(C)C
InChIInChI=1S/C16H21F3N2/c1-4-5-6-9-21(12(2)3)15-8-7-14(16(17,18)19)10-13(15)11-20/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyHGSHYQFPYSQKHK-UHFFFAOYSA-N
XLogP4.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile (CID 63512311) is 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is CCCCCN(c1ccc(C(F)(F)F)cc1C#N)C(C)C.
What is the InChIKey of 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is HGSHYQFPYSQKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c1-4-5-6-9-21(12(2)3)15-8-7-14(16(17,18)19)10-13(15)11-20/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile?
2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 298.35 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentyl(propan-2-yl)amino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63512311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).