1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol

C12H13F2IO2 — CID 170551592

IUPAC1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol
SMILESC=CCC(O)(c1cccc(OC)c1)C(F)(F)I
InChIInChI=1S/C12H13F2IO2/c1-3-7-11(16,12(13,14)15)9-5-4-6-10(8-9)17-2/h3-6,8,16H,1,7H2,2H3
InChIKeyWVNWPRWPTMPXQY-UHFFFAOYSA-N
MW354.13 g/mol
LogP3.49
Rot. Bonds5

About 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol

1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol (PubChem CID 170551592) has the molecular formula C12H13F2IO2 and a molecular weight of 354.13 g/mol. Its IUPAC name is 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol
PubChem CID170551592
Molecular FormulaC12H13F2IO2
Molecular Weight354.13 g/mol
Exact Mass353.99
IUPAC Name1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol
SMILESC=CCC(O)(c1cccc(OC)c1)C(F)(F)I
InChIInChI=1S/C12H13F2IO2/c1-3-7-11(16,12(13,14)15)9-5-4-6-10(8-9)17-2/h3-6,8,16H,1,7H2,2H3
InChIKeyWVNWPRWPTMPXQY-UHFFFAOYSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
(2S)-1,1,1-trifluoro-2-(3-methoxyphenyl)propan-2-ol
CID 166750619
1,3-difluoro-2-(3-methoxyphenyl)propan-2-ol
CID 102581302
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
2,2-difluoro-2-(3-methoxyphenyl)acetyl iodide
CID 175177821
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-methoxybenzene
CID 91442545
2,2-difluoro-2-(3-methoxyphenyl)acetaldehyde
CID 105441968
(2S,3S)-2-benzyl-1-(dimethylamino)-3-(3-methoxyphenyl)hex-5-en-3-ol
CID 70010916
1-methoxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene
CID 176900068
1-(1,1-difluoro-2-methylpropyl)-3-methoxybenzene
CID 116841485

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol?
The IUPAC name of 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol (CID 170551592) is 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol.
What is the SMILES notation for 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol?
The canonical SMILES for 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol is C=CCC(O)(c1cccc(OC)c1)C(F)(F)I.
What is the InChIKey of 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol?
The InChIKey is WVNWPRWPTMPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IO2/c1-3-7-11(16,12(13,14)15)9-5-4-6-10(8-9)17-2/h3-6,8,16H,1,7H2,2H3.
What are the key properties of 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol?
1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol has a molecular weight of 354.13 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-iodo-2-(3-methoxyphenyl)pent-4-en-2-ol is sourced from PubChem (CID 170551592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).