1-(2,5-difluorophenyl)butane-1,2,4-triol

C10H12F2O3 — CID 171871871

IUPAC1-(2,5-difluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C10H12F2O3/c11-6-1-2-8(12)7(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2
InChIKeyCVNRXHKUYMPPAK-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.74
Rot. Bonds4

About 1-(2,5-difluorophenyl)butane-1,2,4-triol

1-(2,5-difluorophenyl)butane-1,2,4-triol (PubChem CID 171871871) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)butane-1,2,4-triol
PubChem CID171871871
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name1-(2,5-difluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(F)ccc1F
InChIInChI=1S/C10H12F2O3/c11-6-1-2-8(12)7(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2
InChIKeyCVNRXHKUYMPPAK-UHFFFAOYSA-N
XLogP0.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
CID 171872620
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
CID 171873026
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
CID 171872120
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
4-amino-4-(2,5-difluorophenyl)butan-1-ol
CID 116861415
1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol
CID 171872255
(1R)-3-amino-1-(2,5-difluorophenyl)propan-1-ol
CID 93182256

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2,5-difluorophenyl)butane-1,2,4-triol (CID 171871871) is 1-(2,5-difluorophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2,5-difluorophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2,5-difluorophenyl)butane-1,2,4-triol is OCCC(O)C(O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)butane-1,2,4-triol?
The InChIKey is CVNRXHKUYMPPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c11-6-1-2-8(12)7(5-6)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2.
What are the key properties of 1-(2,5-difluorophenyl)butane-1,2,4-triol?
1-(2,5-difluorophenyl)butane-1,2,4-triol has a molecular weight of 218.20 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171871871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).