1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride

C13H17Cl2F3N2O — CID 3041522

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride
SMILESCl.Nc1c(Cl)cc(C(O)CNC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,11,19-20H,1-3,6,18H2;1H
InChIKeyMHWMCEILWDYPJN-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.54
Rot. Bonds4

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride (PubChem CID 3041522) has the molecular formula C13H17Cl2F3N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride
PubChem CID3041522
Molecular FormulaC13H17Cl2F3N2O
Molecular Weight345.19 g/mol
Exact Mass344.07
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride
SMILESCl.Nc1c(Cl)cc(C(O)CNC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,11,19-20H,1-3,6,18H2;1H
InChIKeyMHWMCEILWDYPJN-UHFFFAOYSA-N
XLogP3.54
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.54
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
Mabuterol
CID 3995
Mabuterol Hydrochloride
CID 6917754
Hydroxymethylclenbuterol
CID 217252
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride (CID 3041522) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride is Cl.Nc1c(Cl)cc(C(O)CNC2CCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride?
The InChIKey is MHWMCEILWDYPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,11,19-20H,1-3,6,18H2;1H.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanol;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 3.54, 4 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-(cyclobutylamino)ethanol;hydrochloride is sourced from PubChem (CID 3041522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).