(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol

C14H22FNO — CID 171262219

IUPAC(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-5-6-12(15)10(3)8-11/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m0/s1
InChIKeyCLLQDEILFDFZHO-UONOGXRCSA-N
MW239.33 g/mol
LogP2.93
Rot. Bonds5

About (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol (PubChem CID 171262219) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
PubChem CID171262219
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
SMILESCc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-5-6-12(15)10(3)8-11/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m0/s1
InChIKeyCLLQDEILFDFZHO-UONOGXRCSA-N
XLogP2.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)pentan-2-ol;hydrochloride
CID 171262216
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
1-(4-fluoro-3-methylphenyl)-2-methylbutan-1-amine
CID 63716843
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951
(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-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol (CID 171262219) is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol is Cc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F.
What is the InChIKey of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
The InChIKey is CLLQDEILFDFZHO-UONOGXRCSA-N. The full InChI is InChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-5-6-12(15)10(3)8-11/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol has a molecular weight of 239.33 g/mol, XLogP of 2.93, 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-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171262219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).