2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol

C12H16Cl3NO — CID 82358177

IUPAC2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol
SMILESCCCNC(CO)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H16Cl3NO/c1-2-7-16-11(8-17)9-3-5-10(6-4-9)12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3
InChIKeyFIPYPBKDEBDGAU-UHFFFAOYSA-N
MW296.62 g/mol
LogP3.55
Rot. Bonds5

About 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol

2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol (PubChem CID 82358177) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol
PubChem CID82358177
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol
SMILESCCCNC(CO)c1ccc(C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C12H16Cl3NO/c1-2-7-16-11(8-17)9-3-5-10(6-4-9)12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3
InChIKeyFIPYPBKDEBDGAU-UHFFFAOYSA-N
XLogP3.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol?
The IUPAC name of 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol (CID 82358177) is 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol.
What is the SMILES notation for 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol?
The canonical SMILES for 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol is CCCNC(CO)c1ccc(C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol?
The InChIKey is FIPYPBKDEBDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-2-7-16-11(8-17)9-3-5-10(6-4-9)12(13,14)15/h3-6,11,16-17H,2,7-8H2,1H3.
What are the key properties of 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol?
2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol has a molecular weight of 296.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-2-[4-(trichloromethyl)phenyl]ethanol is sourced from PubChem (CID 82358177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).