(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol

C13H19FO2 — CID 172914267

IUPAC(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FO2/c14-13-6-4-11(5-7-13)9-12(10-16)3-1-2-8-15/h4-7,12,15-16H,1-3,8-10H2/t12-/m0/s1
InChIKeyVEZLTYKWAHOVTF-LBPRGKRZSA-N
MW226.29 g/mol
LogP2.14
Rot. Bonds7

About (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol

(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol (PubChem CID 172914267) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol
PubChem CID172914267
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1ccc(F)cc1
InChIInChI=1S/C13H19FO2/c14-13-6-4-11(5-7-13)9-12(10-16)3-1-2-8-15/h4-7,12,15-16H,1-3,8-10H2/t12-/m0/s1
InChIKeyVEZLTYKWAHOVTF-LBPRGKRZSA-N
XLogP2.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
CID 172914226
2-[(4-fluorophenyl)methyl]-5-methoxypentan-1-ol
CID 66060322
2-[(4-fluorophenyl)methyl]-4-methylheptan-1-ol
CID 66057578
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
CID 172914223
2-[(4-methylphenyl)methyl]undecan-1-ol
CID 66059453
(2S)-2-fluoro-3-(4-fluorophenyl)propan-1-ol
CID 101494276
1-[2-(chloromethyl)octyl]-4-fluorobenzene
CID 66034373
4-[1-(4-fluorophenyl)propan-2-ylamino]butan-1-ol
CID 62996197
2-[(4-methoxyphenyl)methyl]heptan-1-ol
CID 66060559
2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
2-benzyloctadecan-1-ol
CID 67814123
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol (CID 172914267) is (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol is OCCCC[C@H](CO)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol?
The InChIKey is VEZLTYKWAHOVTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19FO2/c14-13-6-4-11(5-7-13)9-12(10-16)3-1-2-8-15/h4-7,12,15-16H,1-3,8-10H2/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol?
(2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol has a molecular weight of 226.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl]hexane-1,6-diol is sourced from PubChem (CID 172914267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).