(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol

C13H18F2O2 — CID 172914226

IUPAC(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c14-12-5-4-10(8-13(12)15)7-11(9-17)3-1-2-6-16/h4-5,8,11,16-17H,1-3,6-7,9H2/t11-/m0/s1
InChIKeyXXYZABGKNVJBQU-NSHDSACASA-N
MW244.28 g/mol
LogP2.28
Rot. Bonds7

About (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol

(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol (PubChem CID 172914226) has the molecular formula C13H18F2O2 and a molecular weight of 244.28 g/mol. Its IUPAC name is (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol.

Molecular Properties

Compound Name(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
PubChem CID172914226
Molecular FormulaC13H18F2O2
Molecular Weight244.28 g/mol
Exact Mass244.13
IUPAC Name(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol
SMILESOCCCC[C@H](CO)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2O2/c14-12-5-4-10(8-13(12)15)7-11(9-17)3-1-2-6-16/h4-5,8,11,16-17H,1-3,6-7,9H2/t11-/m0/s1
InChIKeyXXYZABGKNVJBQU-NSHDSACASA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.28
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-[(4-fluorophenyl)methyl]hexane-1,6-diol
CID 172914267
(2S)-2-[(3-chlorophenyl)methyl]hexane-1,6-diol
CID 172914223
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
2-[(4-chloro-3-fluorophenyl)methyl]pentan-1-ol
CID 107894917
5-amino-5-(3,4-difluorophenyl)pentan-1-ol
CID 82367220
2-[(3,4-difluorophenyl)methyl]-3,3-dimethylbutan-1-ol
CID 83139263
2-[(3-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenyl)propan-1-ol
CID 103041980
3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343871
(3,4-difluorophenyl)methanol
CID 522833
[4-(2-ethylheptyl)-2-fluorophenyl]boronic acid
CID 140945997
1,2-difluoro-4-(2-methylpentyl)benzene
CID 143267689
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol?
The IUPAC name of (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol (CID 172914226) is (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol.
What is the SMILES notation for (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol?
The canonical SMILES for (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol is OCCCC[C@H](CO)Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol?
The InChIKey is XXYZABGKNVJBQU-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F2O2/c14-12-5-4-10(8-13(12)15)7-11(9-17)3-1-2-6-16/h4-5,8,11,16-17H,1-3,6-7,9H2/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol?
(2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol has a molecular weight of 244.28 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-difluorophenyl)methyl]hexane-1,6-diol is sourced from PubChem (CID 172914226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).