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

C14H23ClFNO — CID 171267294

IUPAC(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCc1ccc([C@H](N)[C@H](O)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C14H22FNO.ClH/c1-9(2)4-7-13(17)14(16)11-6-5-10(3)8-12(11)15;/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyCTBSRXIELZIRRJ-DFQHDRSWSA-N
MW275.80 g/mol
LogP3.35
Rot. Bonds5

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

(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171267294) has the molecular formula C14H23ClFNO and a molecular weight of 275.80 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171267294
Molecular FormulaC14H23ClFNO
Molecular Weight275.80 g/mol
Exact Mass275.15
IUPAC Name(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCc1ccc([C@H](N)[C@H](O)CCC(C)C)c(F)c1.Cl
InChIInChI=1S/C14H22FNO.ClH/c1-9(2)4-7-13(17)14(16)11-6-5-10(3)8-12(11)15;/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3;1H/t13-,14+;/m1./s1
InChIKeyCTBSRXIELZIRRJ-DFQHDRSWSA-N
XLogP3.35
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)butan-2-ol
CID 130683149
(1S)-1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171221516
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
1-(2-fluoro-4-methylphenyl)-4-methylpentan-1-amine
CID 112631075
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683
(1R,2S)-1-amino-1-(4-chloro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264584
(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;hydrochloride
CID 171262220

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride (CID 171267294) is (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride is Cc1ccc([C@H](N)[C@H](O)CCC(C)C)c(F)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is CTBSRXIELZIRRJ-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H22FNO.ClH/c1-9(2)4-7-13(17)14(16)11-6-5-10(3)8-12(11)15;/h5-6,8-9,13-14,17H,4,7,16H2,1-3H3;1H/t13-,14+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 275.80 g/mol, XLogP of 3.35, 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-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171267294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).