(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol

C14H21F2NO — CID 171264115

IUPAC(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(F)c([C@@H](N)[C@@H](O)CCC(C)C)c1F
InChIInChI=1S/C14H21F2NO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m0/s1
InChIKeyAZBLESAPXGULNE-FZMZJTMJSA-N
MW257.32 g/mol
LogP3.07
Rot. Bonds5

About (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol

(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol (PubChem CID 171264115) has the molecular formula C14H21F2NO and a molecular weight of 257.32 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
PubChem CID171264115
Molecular FormulaC14H21F2NO
Molecular Weight257.32 g/mol
Exact Mass257.16
IUPAC Name(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(F)c([C@@H](N)[C@@H](O)CCC(C)C)c1F
InChIInChI=1S/C14H21F2NO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m0/s1
InChIKeyAZBLESAPXGULNE-FZMZJTMJSA-N
XLogP3.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1S,2R)-1-amino-1-(6-chloro-2-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171269558
(1S,2R)-1-amino-1-(2-chloro-3,6-difluorophenyl)-5-methylhexan-2-ol
CID 171269644
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
(1S,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)propan-2-ol
CID 130691397
(1R,2S)-1-amino-1-(2,3-dichloro-6-fluorophenyl)-5-methylhexan-2-ol
CID 171265859
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1S,2R)-1-amino-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-2-ol
CID 131531644
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
1-(2,6-difluoro-3-methylphenyl)-2-ethoxypropan-1-amine
CID 82823295
(1R,2S)-1-amino-1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171263388

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol (CID 171264115) is (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol is Cc1ccc(F)c([C@@H](N)[C@@H](O)CCC(C)C)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol?
The InChIKey is AZBLESAPXGULNE-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H21F2NO/c1-8(2)4-7-11(18)14(17)12-10(15)6-5-9(3)13(12)16/h5-6,8,11,14,18H,4,7,17H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol has a molecular weight of 257.32 g/mol, XLogP of 3.07, 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-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171264115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).