(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20Cl2FNO — CID 171269676

IUPAC(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyLRCRRPDJRNIIBS-KZCZEQIWSA-N
MW296.21 g/mol
LogP3.70
Rot. Bonds5

About (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171269676) has the molecular formula C13H20Cl2FNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171269676
Molecular FormulaC13H20Cl2FNO
Molecular Weight296.21 g/mol
Exact Mass295.09
IUPAC Name(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyLRCRRPDJRNIIBS-KZCZEQIWSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1S,2R)-1-amino-1-(2,5-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267558
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-chloro-3-fluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264003
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171269676) is (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is LRCRRPDJRNIIBS-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19ClFNO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 296.21 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171269676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).