4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile

C11H11F3N2O — CID 11402274

IUPAC4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)10-6-9(16-4-1-5-17)3-2-8(10)7-15/h2-3,6,16-17H,1,4-5H2
InChIKeyTWOYKCIRMLLBDY-UHFFFAOYSA-N
MW244.22 g/mol
LogP2.37
Rot. Bonds4

About 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile

4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 11402274) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID11402274
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H11F3N2O/c12-11(13,14)10-6-9(16-4-1-5-17)3-2-8(10)7-15/h2-3,6,16-17H,1,4-5H2
InChIKeyTWOYKCIRMLLBDY-UHFFFAOYSA-N
XLogP2.37
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile (CID 11402274) is 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCCCO)cc1C(F)(F)F.
What is the InChIKey of 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is TWOYKCIRMLLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O/c12-11(13,14)10-6-9(16-4-1-5-17)3-2-8(10)7-15/h2-3,6,16-17H,1,4-5H2.
What are the key properties of 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile?
4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 244.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11402274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).