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

C13H19ClFNO — CID 171261448

IUPAC(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-8(2)3-6-12(17)13(16)9-4-5-11(15)10(14)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m0/s1
InChIKeyLMGMQLVZXBTIFX-QWHCGFSZSA-N
MW259.75 g/mol
LogP3.28
Rot. Bonds5

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

(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol (PubChem CID 171261448) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
PubChem CID171261448
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-8(2)3-6-12(17)13(16)9-4-5-11(15)10(14)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m0/s1
InChIKeyLMGMQLVZXBTIFX-QWHCGFSZSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
1,3-diamino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 116942560
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol;hydrochloride
CID 171159952
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol (CID 171261448) is (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccc(F)c(Cl)c1.
What is the InChIKey of (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol?
The InChIKey is LMGMQLVZXBTIFX-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-8(2)3-6-12(17)13(16)9-4-5-11(15)10(14)7-9/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol has a molecular weight of 259.75 g/mol, XLogP of 3.28, 5 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-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171261448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).