(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol

C8H14F2O2 — CID 174023896

IUPAC(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol
SMILESC=C(F)[C@H](C(O)O)[C@H](C)[C@H](C)F
InChIInChI=1S/C8H14F2O2/c1-4(5(2)9)7(6(3)10)8(11)12/h4-5,7-8,11-12H,3H2,1-2H3/t4-,5+,7-/m1/s1
InChIKeyHMZQKWUJVQCVTJ-JCGDXUMPSA-N
MW180.19 g/mol
LogP1.39
Rot. Bonds4

About (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol

(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol (PubChem CID 174023896) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol.

Molecular Properties

Compound Name(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol
PubChem CID174023896
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol
SMILESC=C(F)[C@H](C(O)O)[C@H](C)[C@H](C)F
InChIInChI=1S/C8H14F2O2/c1-4(5(2)9)7(6(3)10)8(11)12/h4-5,7-8,11-12H,3H2,1-2H3/t4-,5+,7-/m1/s1
InChIKeyHMZQKWUJVQCVTJ-JCGDXUMPSA-N
XLogP1.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1,1,2-trifluoropropane
CID 57131379
(2R,3R)-2-fluoro-3,4-dimethylpentane
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CID 22325848
1-fluoroethanol;rutherfordium
CID 58987118
2-fluoro-3-(3-fluorobut-3-en-2-yloxy)but-1-ene
CID 138505671
2,3-difluoro-3-methoxyprop-1-ene
CID 129207817
(Z)-3-fluoropent-3-en-2-ol
CID 152906819
CID 163479380
CID 163479380
(2R)-2-fluoro-3-methylbutane;(2S)-2-fluoro-3-methylbutane
CID 159156264
2,3-difluorohex-1-ene
CID 91244132
1,1,5-trifluoro-3-methylpentane-2,4-diol
CID 87694128
2-fluoro-4-methylpent-1-en-3-one
CID 135183491

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol?
The IUPAC name of (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol (CID 174023896) is (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol.
What is the SMILES notation for (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol?
The canonical SMILES for (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol is C=C(F)[C@H](C(O)O)[C@H](C)[C@H](C)F.
What is the InChIKey of (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol?
The InChIKey is HMZQKWUJVQCVTJ-JCGDXUMPSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-4(5(2)9)7(6(3)10)8(11)12/h4-5,7-8,11-12H,3H2,1-2H3/t4-,5+,7-/m1/s1.
What are the key properties of (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol?
(2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol has a molecular weight of 180.19 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-fluoro-2-(1-fluoroethenyl)-3-methylpentane-1,1-diol is sourced from PubChem (CID 174023896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).