(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride

C14H16ClF6NO — CID 171161877

IUPAC(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)C1CCC1
InChIInChI=1S/C14H15F6NO.ClH/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)11(21)12(22)7-2-1-3-7;/h4-7,11-12,22H,1-3,21H2;1H/t11-,12+;/m0./s1
InChIKeyVJPZHDZDFPAAQJ-ZVWHLABXSA-N
MW363.73 g/mol
LogP4.31
Rot. Bonds3

About (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride

(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride (PubChem CID 171161877) has the molecular formula C14H16ClF6NO and a molecular weight of 363.73 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
PubChem CID171161877
Molecular FormulaC14H16ClF6NO
Molecular Weight363.73 g/mol
Exact Mass363.08
IUPAC Name(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
SMILESCl.N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)C1CCC1
InChIInChI=1S/C14H15F6NO.ClH/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)11(21)12(22)7-2-1-3-7;/h4-7,11-12,22H,1-3,21H2;1H/t11-,12+;/m0./s1
InChIKeyVJPZHDZDFPAAQJ-ZVWHLABXSA-N
XLogP4.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-2-amino-1-cyclohexyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171268935
(1S,2R)-2-amino-1-cyclohexyl-2-[4-(trifluoromethyl)phenyl]ethanol
CID 171160385
(1S,2R)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride
CID 171265706
[3,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171922490
(1R,2S)-2-amino-2-[3-chloro-4-(trifluoromethyl)phenyl]-1-cyclobutylethanol
CID 171271379
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1S,2R)-2-amino-1-cyclopentyl-2-[2-fluoro-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171160000
(1S,2R)-2-amino-1-cyclopentyl-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171159865
(1S,2R)-2-amino-1-cyclohexyl-2-(3,5-dichlorophenyl)ethanol;hydrochloride
CID 171160226
(1R,2S)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171161458
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171263151
(R)-cyclobutyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 171206809

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride (CID 171161877) is (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride is Cl.N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
The InChIKey is VJPZHDZDFPAAQJ-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H15F6NO.ClH/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)11(21)12(22)7-2-1-3-7;/h4-7,11-12,22H,1-3,21H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride?
(1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride has a molecular weight of 363.73 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyclobutylethanol;hydrochloride is sourced from PubChem (CID 171161877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).