1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol

C13H19FO2 — CID 103457195

IUPAC1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
SMILESCc1cc(F)ccc1C(O)C(O)C(C)(C)C
InChIInChI=1S/C13H19FO2/c1-8-7-9(14)5-6-10(8)11(15)12(16)13(2,3)4/h5-7,11-12,15-16H,1-4H3
InChIKeyUTCLHKZAFFGEBW-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.57
Rot. Bonds2

About 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol

1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol (PubChem CID 103457195) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
PubChem CID103457195
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
SMILESCc1cc(F)ccc1C(O)C(O)C(C)(C)C
InChIInChI=1S/C13H19FO2/c1-8-7-9(14)5-6-10(8)11(15)12(16)13(2,3)4/h5-7,11-12,15-16H,1-4H3
InChIKeyUTCLHKZAFFGEBW-UHFFFAOYSA-N
XLogP2.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(4-fluoro-2-methylphenyl)methanol
CID 14371387
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]butanoic acid
CID 62398019
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
1-(4-fluoro-2-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 62789845
4-fluoro-1-[1-(4-fluoro-2-methylphenyl)-2-methylpropyl]-2-methylbenzene
CID 145153744
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158
methyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396569
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
ethyl 2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanoate
CID 83043681
(2R)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetic acid
CID 131387020
2-(4-tert-butylphenyl)-1-(4-fluoro-2-methylphenyl)ethanol
CID 65150242

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol (CID 103457195) is 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol is Cc1cc(F)ccc1C(O)C(O)C(C)(C)C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol?
The InChIKey is UTCLHKZAFFGEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-8-7-9(14)5-6-10(8)11(15)12(16)13(2,3)4/h5-7,11-12,15-16H,1-4H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol?
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol has a molecular weight of 226.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 103457195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).