1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol

C14H20F2O2 — CID 107513057

IUPAC1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C14H20F2O2/c1-4-9(5-2)13(17)14(18)10-7-6-8(3)11(15)12(10)16/h6-7,9,13-14,17-18H,4-5H2,1-3H3
InChIKeyDUNUDHHIZAPCPV-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.10
Rot. Bonds5

About 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol

1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol (PubChem CID 107513057) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
PubChem CID107513057
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol
SMILESCCC(CC)C(O)C(O)c1ccc(C)c(F)c1F
InChIInChI=1S/C14H20F2O2/c1-4-9(5-2)13(17)14(18)10-7-6-8(3)11(15)12(10)16/h6-7,9,13-14,17-18H,4-5H2,1-3H3
InChIKeyDUNUDHHIZAPCPV-UHFFFAOYSA-N
XLogP3.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dimethylphenyl)-3-ethylpentane-1,2-diol
CID 103459685
3-ethyl-1-(2,4,5-trimethylphenyl)pentane-1,2-diol
CID 103459784
1-(2,3-difluoro-4-methylphenyl)-2-methylsulfanylethanol
CID 107512869
1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol
CID 107513044
2-(2,3-difluoro-4-methylphenyl)propan-1-ol
CID 117280430
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
1-(2,3-difluoro-4-methylphenyl)propylhydrazine
CID 107516321
1-(2-fluoro-3-methylphenyl)propan-1-ol
CID 115787793
2-(diethylamino)-1-(2,3-difluoro-4-methylphenyl)-2-ethylbutan-1-ol
CID 107512942
1-(2,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 61088457
1-(2,3-difluoro-4-methylphenyl)-N-ethylethanamine
CID 107513182
(1S)-1-(4-fluoro-2-methylphenyl)propan-1-ol
CID 79002158

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol (CID 107513057) is 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol is CCC(CC)C(O)C(O)c1ccc(C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol?
The InChIKey is DUNUDHHIZAPCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-4-9(5-2)13(17)14(18)10-7-6-8(3)11(15)12(10)16/h6-7,9,13-14,17-18H,4-5H2,1-3H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol?
1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol has a molecular weight of 258.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-3-ethylpentane-1,2-diol is sourced from PubChem (CID 107513057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).