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

C14H22FNO — CID 171267862

IUPAC(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(F)c([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-8-10(3)5-6-12(11)15/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m1/s1
InChIKeyJRMMSLRFUGQWKB-KGLIPLIRSA-N
MW239.33 g/mol
LogP2.93
Rot. Bonds5

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

(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol (PubChem CID 171267862) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
PubChem CID171267862
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
SMILESCc1ccc(F)c([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-8-10(3)5-6-12(11)15/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m1/s1
InChIKeyJRMMSLRFUGQWKB-KGLIPLIRSA-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

(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-1-(2-fluoro-5-iodophenyl)-5-methylhexan-2-ol
CID 171271749
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
CID 131455693
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
(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
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
(1R,2S)-1-amino-1-(4-chloro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264584
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171264115

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol (CID 171267862) is (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol is Cc1ccc(F)c([C@H](N)[C@H](O)CCC(C)C)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol?
The InChIKey is JRMMSLRFUGQWKB-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)11-8-10(3)5-6-12(11)15/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(2-fluoro-5-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 (1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171267862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).