5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile

C13H15F3N2O — CID 104844156

IUPAC5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCC(O)CCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H15F3N2O/c1-2-11(19)5-6-18-10-3-4-12(13(14,15)16)9(7-10)8-17/h3-4,7,11,18-19H,2,5-6H2,1H3
InChIKeyJMXMHKDLWZWDAT-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.15
Rot. Bonds5

About 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile

5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 104844156) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID104844156
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile
SMILESCCC(O)CCNc1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C13H15F3N2O/c1-2-11(19)5-6-18-10-3-4-12(13(14,15)16)9(7-10)8-17/h3-4,7,11,18-19H,2,5-6H2,1H3
InChIKeyJMXMHKDLWZWDAT-UHFFFAOYSA-N
XLogP3.15
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
5-(2,2-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 103461766
5-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-(trifluoromethyl)benzonitrile
CID 115360432
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765
5-(3-methylpentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 106328917
5-(2-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 102698213
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
5-[(1-methylsulfanylcyclopropyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 107269026
4-[3-cyano-4-(trifluoromethyl)anilino]-3-methoxybutanoic acid
CID 103153690
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 75523743

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile (CID 104844156) is 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile is CCC(O)CCNc1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is JMXMHKDLWZWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-11(19)5-6-18-10-3-4-12(13(14,15)16)9(7-10)8-17/h3-4,7,11,18-19H,2,5-6H2,1H3.
What are the key properties of 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile?
5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypentylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104844156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).