(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol

C13H18ClF3N2O — CID 11551355

IUPAC(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/t10-/m1/s1
InChIKeyJSJCTEKTBOKRST-SNVBAGLBSA-N
MW310.75 g/mol
LogP3.36
Rot. Bonds3

About (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol

(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol (PubChem CID 11551355) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
PubChem CID11551355
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/t10-/m1/s1
InChIKeyJSJCTEKTBOKRST-SNVBAGLBSA-N
XLogP3.36
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The IUPAC name of (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol (CID 11551355) is (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.
What is the SMILES notation for (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The canonical SMILES for (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol is CC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The InChIKey is JSJCTEKTBOKRST-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3/t10-/m1/s1.
What are the key properties of (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
(1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol has a molecular weight of 310.75 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol is sourced from PubChem (CID 11551355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).