2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol

C13H18ClF3N2O — CID 89108753

IUPAC2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol
SMILESCCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3
InChIKeyGSFZWMXCTJFMCI-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol

2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol (PubChem CID 89108753) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol.

Molecular Properties

Compound Name2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol
PubChem CID89108753
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol
SMILESCCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3
InChIKeyGSFZWMXCTJFMCI-UHFFFAOYSA-N
XLogP3.36
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol?
The IUPAC name of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol (CID 89108753) is 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol.
What is the SMILES notation for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol?
The canonical SMILES for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol is CCCCNC(CO)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol?
The InChIKey is GSFZWMXCTJFMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-2-3-4-19-11(7-20)8-5-9(13(15,16)17)12(18)10(14)6-8/h5-6,11,19-20H,2-4,7,18H2,1H3.
What are the key properties of 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol?
2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol has a molecular weight of 310.75 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(butylamino)ethanol is sourced from PubChem (CID 89108753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).