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

C13H18ClF3N2O — CID 3995

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(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
InChIKeyJSJCTEKTBOKRST-UHFFFAOYSA-N
MW310.75 g/mol
LogP3.36
Rot. Bonds3

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

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol (PubChem CID 3995) has the molecular formula C13H18ClF3N2O and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
PubChem CID3995
Molecular FormulaC13H18ClF3N2O
Molecular Weight310.75 g/mol
Exact Mass310.11
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
SMILESCC(C)(C)NCC(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
InChIKeyJSJCTEKTBOKRST-UHFFFAOYSA-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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Related Compounds

Clenbuterol
CID 2783
Clenbuterol Hydrochloride
CID 5702273
Clenproperol
CID 217246
Hydroxymethylclenbuterol
CID 217252
Mabuterol Hydrochloride
CID 6917754
2-(4-Amino-3-chloro-5-trifluoromethyl-phenyl)-2-tert-butylaminoethanol hydrochloride
CID 9997788
Clenpenterol
CID 170033
2-(4-Amino-3-chloro-5-trifluoromethylphenyl)-2-tert-butylaminoethanol
CID 9997789
2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanol;hydrochloride
CID 21977081
4-Amino-3-chloro-alpha-[[[5-(2-phenylethoxy)pentyl]amino]methyl]-5-(trifluoromethyl)benzenemethanol
CID 22164912
2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethoxypropylamino)ethanol;hydrochloride
CID 140026855
(R)-Clenbuterol
CID 688427

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol (CID 3995) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol is CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
The InChIKey is JSJCTEKTBOKRST-UHFFFAOYSA-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.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol?
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 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol is sourced from PubChem (CID 3995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).