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

C14H23ClFNO — CID 171262220

IUPAC(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F.Cl
InChIInChI=1S/C14H22FNO.ClH/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;1H/t13-,14+;/m0./s1
InChIKeyXIEKZMXGSKIBBX-LMRHVHIWSA-N
MW275.80 g/mol
LogP3.35
Rot. Bonds5

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

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171262220) has the molecular formula C14H23ClFNO and a molecular weight of 275.80 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171262220
Molecular FormulaC14H23ClFNO
Molecular Weight275.80 g/mol
Exact Mass275.15
IUPAC Name(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F.Cl
InChIInChI=1S/C14H22FNO.ClH/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;1H/t13-,14+;/m0./s1
InChIKeyXIEKZMXGSKIBBX-LMRHVHIWSA-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

(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(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
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(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
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116
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-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
(1S,2R)-1-amino-1-(2-fluoro-5-methylphenyl)-5-methylhexan-2-ol
CID 171267862
(1R,2S)-1-amino-1-(5-chloro-2-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261683

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride (CID 171262220) is (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride is Cc1cc([C@@H](N)[C@@H](O)CCC(C)C)ccc1F.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is XIEKZMXGSKIBBX-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H22FNO.ClH/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;1H/t13-,14+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(4-fluoro-3-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 (1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171262220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).