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

C14H22FNO — CID 171261572

IUPAC(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
SMILESCc1cc(F)ccc1[C@@H](N)[C@@H](O)CCC(C)C
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)12-6-5-11(15)8-10(12)3/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m0/s1
InChIKeyYQLBSEOOECHPKP-UONOGXRCSA-N
MW239.33 g/mol
LogP2.93
Rot. Bonds5

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

(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol (PubChem CID 171261572) 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-2-methylphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
PubChem CID171261572
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
SMILESCc1cc(F)ccc1[C@@H](N)[C@@H](O)CCC(C)C
InChIInChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)12-6-5-11(15)8-10(12)3/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3/t13-,14+/m0/s1
InChIKeyYQLBSEOOECHPKP-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-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
(1R,2S)-1-amino-1-(4-chloro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264584
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1S,2R)-1-amino-5-methyl-1-(2,3,5-trifluorophenyl)hexan-2-ol;hydrochloride
CID 171268190
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
1-(4-fluoro-2-methylphenyl)ethanamine
CID 62791014

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol (CID 171261572) is (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol is Cc1cc(F)ccc1[C@@H](N)[C@@H](O)CCC(C)C.
What is the InChIKey of (1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol?
The InChIKey is YQLBSEOOECHPKP-UONOGXRCSA-N. The full InChI is InChI=1S/C14H22FNO/c1-9(2)4-7-13(17)14(16)12-6-5-11(15)8-10(12)3/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-2-methylphenyl)-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-(4-fluoro-2-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-2-methylphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171261572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).