(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride

C16H16BrClF3NO — CID 171263167

IUPAC(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)ccc1Br)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15BrF3NO.ClH/c17-13-7-6-11(16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1
InChIKeyNKTTZZQSNIQEOM-LDXVYITESA-N
MW410.66 g/mol
LogP4.49
Rot. Bonds4

About (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (PubChem CID 171263167) has the molecular formula C16H16BrClF3NO and a molecular weight of 410.66 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
PubChem CID171263167
Molecular FormulaC16H16BrClF3NO
Molecular Weight410.66 g/mol
Exact Mass409.01
IUPAC Name(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)ccc1Br)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C16H15BrF3NO.ClH/c17-13-7-6-11(16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1
InChIKeyNKTTZZQSNIQEOM-LDXVYITESA-N
XLogP4.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-bromo-5-fluorophenyl)-3-phenylpropan-2-ol
CID 171261843
(1R,2S)-1-amino-1-(2,5-dibromophenyl)-3-phenylpropan-2-ol
CID 171265782
(1R,2S)-1-amino-3-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171261024
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969
(1R,2S)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263833
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(1R,2S)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263417
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1R,2S)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171265752
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol
CID 171271426

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride (CID 171263167) is (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is Cl.N[C@H](c1cc(C(F)(F)F)ccc1Br)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
The InChIKey is NKTTZZQSNIQEOM-LDXVYITESA-N. The full InChI is InChI=1S/C16H15BrF3NO.ClH/c17-13-7-6-11(16(18,19)20)9-12(13)15(21)14(22)8-10-4-2-1-3-5-10;/h1-7,9,14-15,22H,8,21H2;1H/t14-,15+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride has a molecular weight of 410.66 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride is sourced from PubChem (CID 171263167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).