(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol

C10H12F2O3 — CID 97030750

IUPAC(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol
SMILESCOC(OC)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2O3/c1-14-10(15-2)9(13)6-3-4-7(11)8(12)5-6/h3-5,9-10,13H,1-2H3/t9-/m0/s1
InChIKeyGAUYJXCDJWWILB-VIFPVBQESA-N
MW218.20 g/mol
LogP1.62
Rot. Bonds4

About (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol

(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol (PubChem CID 97030750) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol.

Molecular Properties

Compound Name(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol
PubChem CID97030750
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol
SMILESCOC(OC)[C@@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H12F2O3/c1-14-10(15-2)9(13)6-3-4-7(11)8(12)5-6/h3-5,9-10,13H,1-2H3/t9-/m0/s1
InChIKeyGAUYJXCDJWWILB-VIFPVBQESA-N
XLogP1.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
1-(3,4-difluorophenyl)-2-methoxy-2-phenylethanol
CID 116756981
2-cyclopropyl-1-(3,4-difluorophenyl)-2-methoxyethanol
CID 116712647
3-(3,4-difluorophenyl)-3-hydroxy-2-methylpropanenitrile
CID 79137149
methyl 3-(3,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863651
4-(1-hydroxy-2,2-dimethoxyethyl)phenol
CID 15515162
3-(3,4-difluorophenyl)-1,1-dimethoxypropan-2-ol
CID 82919491
1-(3,4-difluorophenyl)-2-ethoxy-2-phenylethanol
CID 116757203
(1R)-1-(3,4-difluorophenyl)propan-1-ol
CID 58995112
(1R)-1-(3,4-difluorophenyl)propan-1-ol;(1S)-1-(3,4-difluorophenyl)propan-1-ol
CID 159931966
2-amino-1-(3,4-difluorophenyl)-2-(4-fluorophenyl)ethanol
CID 142693429
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol?
The IUPAC name of (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol (CID 97030750) is (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol.
What is the SMILES notation for (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol?
The canonical SMILES for (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol is COC(OC)[C@@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol?
The InChIKey is GAUYJXCDJWWILB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12F2O3/c1-14-10(15-2)9(13)6-3-4-7(11)8(12)5-6/h3-5,9-10,13H,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol?
(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol has a molecular weight of 218.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol is sourced from PubChem (CID 97030750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).