(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride

C13H16Cl2F3NO — CID 171265706

IUPAC(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@H](c1ccc(C(F)(F)F)c(Cl)c1)[C@@H](O)C1CCC1
InChIInChI=1S/C13H15ClF3NO.ClH/c14-10-6-8(4-5-9(10)13(15,16)17)11(18)12(19)7-2-1-3-7;/h4-7,11-12,19H,1-3,18H2;1H/t11-,12+;/m1./s1
InChIKeyVQGGGUBNYNTDPF-LYCTWNKOSA-N
MW330.18 g/mol
LogP3.94
Rot. Bonds3

About (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride

(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride (PubChem CID 171265706) has the molecular formula C13H16Cl2F3NO and a molecular weight of 330.18 g/mol. Its IUPAC name is (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
PubChem CID171265706
Molecular FormulaC13H16Cl2F3NO
Molecular Weight330.18 g/mol
Exact Mass329.06
IUPAC Name(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@H](c1ccc(C(F)(F)F)c(Cl)c1)[C@@H](O)C1CCC1
InChIInChI=1S/C13H15ClF3NO.ClH/c14-10-6-8(4-5-9(10)13(15,16)17)11(18)12(19)7-2-1-3-7;/h4-7,11-12,19H,1-3,18H2;1H/t11-,12+;/m1./s1
InChIKeyVQGGGUBNYNTDPF-LYCTWNKOSA-N
XLogP3.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
(R)-[3-chloro-4-(trifluoromethyl)phenyl]-cyclopentylmethanamine
CID 171215256
(1R,2S)-2-amino-1-cyclopentyl-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 171162489
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclopentylethanol;hydrochloride
CID 171269599
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265714
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2-chlorophenol
CID 171261781
(1S,2R)-2-amino-1-cyclopropyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol
CID 171159870
(1R,2S)-2-amino-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171268985
(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171161877
(1R,2S)-2-amino-2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171269601
(1R,2S)-2-amino-2-(3-chloro-4-methylphenyl)-1-cyclohexylethanol
CID 171267974

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride (CID 171265706) is (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride is Cl.N[C@H](c1ccc(C(F)(F)F)c(Cl)c1)[C@@H](O)C1CCC1.
What is the InChIKey of (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The InChIKey is VQGGGUBNYNTDPF-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H15ClF3NO.ClH/c14-10-6-8(4-5-9(10)13(15,16)17)11(18)12(19)7-2-1-3-7;/h4-7,11-12,19H,1-3,18H2;1H/t11-,12+;/m1./s1.
What are the key properties of (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride has a molecular weight of 330.18 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171265706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).