3,3-difluoro-1-phenylmethoxypent-4-en-2-ol

C12H14F2O2 — CID 10911303

IUPAC3,3-difluoro-1-phenylmethoxypent-4-en-2-ol
SMILESC=CC(F)(F)C(O)COCc1ccccc1
InChIInChI=1S/C12H14F2O2/c1-2-12(13,14)11(15)9-16-8-10-6-4-3-5-7-10/h2-7,11,15H,1,8-9H2
InChIKeyNDIYZYWPUUYBOZ-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.39
Rot. Bonds6

About 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol

3,3-difluoro-1-phenylmethoxypent-4-en-2-ol (PubChem CID 10911303) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol.

Molecular Properties

Compound Name3,3-difluoro-1-phenylmethoxypent-4-en-2-ol
PubChem CID10911303
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name3,3-difluoro-1-phenylmethoxypent-4-en-2-ol
SMILESC=CC(F)(F)C(O)COCc1ccccc1
InChIInChI=1S/C12H14F2O2/c1-2-12(13,14)11(15)9-16-8-10-6-4-3-5-7-10/h2-7,11,15H,1,8-9H2
InChIKeyNDIYZYWPUUYBOZ-UHFFFAOYSA-N
XLogP2.39
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-1,2-ethanediol
CID 7149
2-(Benzyloxy) ethanol
CID 12141
1,3-Dioxan-5-ol, 2-phenyl-
CID 74362
Benzyl lactate
CID 98054
1,3-Dioxolane-4-methanol, 2-phenyl-
CID 15572
(1R)-(-)-1-Phenylethane-1,2-diol
CID 2724621
(+)-Benzyl glycidyl ether
CID 146296
(-)-Benzyl (R)-glycidyl ether
CID 159746
(3-Phenyloxiranyl)methanol
CID 89553
(S)-alpha-(Trifluoromethyl)benzyl alcohol
CID 95556
Benzenemethanol, alpha-(ethoxymethyl)-
CID 90768
1,2-Propanediol, 1-phenyl-
CID 15825

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol?
The IUPAC name of 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol (CID 10911303) is 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol.
What is the SMILES notation for 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol?
The canonical SMILES for 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol is C=CC(F)(F)C(O)COCc1ccccc1.
What is the InChIKey of 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol?
The InChIKey is NDIYZYWPUUYBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-12(13,14)11(15)9-16-8-10-6-4-3-5-7-10/h2-7,11,15H,1,8-9H2.
What are the key properties of 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol?
3,3-difluoro-1-phenylmethoxypent-4-en-2-ol has a molecular weight of 228.24 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-phenylmethoxypent-4-en-2-ol is sourced from PubChem (CID 10911303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).