(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride

C14H22ClFO — CID 158976565

IUPAC(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
SMILESCC(C)(C)CCC[C@H](O)c1cccc(F)c1.Cl
InChIInChI=1S/C14H21FO.ClH/c1-14(2,3)9-5-8-13(16)11-6-4-7-12(15)10-11;/h4,6-7,10,13,16H,5,8-9H2,1-3H3;1H/t13-;/m0./s1
InChIKeyOZXKRUNSGLDLEJ-ZOWNYOTGSA-N
MW260.78 g/mol
LogP4.50
Rot. Bonds4

About (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride

(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride (PubChem CID 158976565) has the molecular formula C14H22ClFO and a molecular weight of 260.78 g/mol. Its IUPAC name is (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
PubChem CID158976565
Molecular FormulaC14H22ClFO
Molecular Weight260.78 g/mol
Exact Mass260.13
IUPAC Name(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride
SMILESCC(C)(C)CCC[C@H](O)c1cccc(F)c1.Cl
InChIInChI=1S/C14H21FO.ClH/c1-14(2,3)9-5-8-13(16)11-6-4-7-12(15)10-11;/h4,6-7,10,13,16H,5,8-9H2,1-3H3;1H/t13-;/m0./s1
InChIKeyOZXKRUNSGLDLEJ-ZOWNYOTGSA-N
XLogP4.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
1-(3-fluorophenyl)hexan-1-ol
CID 62607026
(1S)-1-(3-fluorophenyl)-4,4-dimethylpentan-1-ol;(2R)-2-(3-fluorophenyl)oxirane
CID 161209370
(1R)-2-(tert-butylamino)-1-(3-fluorophenyl)ethanol
CID 67354588
1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105078293
3-[2,2-dimethylpropyl-[2-(3-fluorophenyl)-2-hydroxyethyl]amino]propan-1-ol
CID 111107231
1-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-2-ol
CID 107151876
3-(4-tert-butylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62630321
methyl 4-(3-fluorophenyl)-4-hydroxybutanoate
CID 60731823
3-[3-(dimethylamino)propyl-ethylamino]-1-(3-fluorophenyl)propan-1-ol
CID 102997262
3-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-1-ol
CID 104628067
tert-butyl N-[(3S)-3-(3-fluorophenyl)-3-hydroxypropoxy]carbamate
CID 155695819

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride?
The IUPAC name of (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride (CID 158976565) is (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride.
What is the SMILES notation for (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride?
The canonical SMILES for (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride is CC(C)(C)CCC[C@H](O)c1cccc(F)c1.Cl.
What is the InChIKey of (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride?
The InChIKey is OZXKRUNSGLDLEJ-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21FO.ClH/c1-14(2,3)9-5-8-13(16)11-6-4-7-12(15)10-11;/h4,6-7,10,13,16H,5,8-9H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride?
(1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride has a molecular weight of 260.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluorophenyl)-5,5-dimethylhexan-1-ol;hydrochloride is sourced from PubChem (CID 158976565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).