2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol

C12H18FIO — CID 70265018

IUPAC2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(C)(O)C1=C[C@@](F)(I)CC(C)=C1
InChIInChI=1S/C12H18FIO/c1-4-5-11(3,15)10-6-9(2)7-12(13,14)8-10/h6,8,15H,4-5,7H2,1-3H3/t11?,12-/m0/s1
InChIKeyJQHBPJAENMGBFN-KIYNQFGBSA-N
MW324.18 g/mol
LogP3.91
Rot. Bonds3

About 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol

2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol (PubChem CID 70265018) has the molecular formula C12H18FIO and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol.

Molecular Properties

Compound Name2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol
PubChem CID70265018
Molecular FormulaC12H18FIO
Molecular Weight324.18 g/mol
Exact Mass324.04
IUPAC Name2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol
SMILESCCCC(C)(O)C1=C[C@@](F)(I)CC(C)=C1
InChIInChI=1S/C12H18FIO/c1-4-5-11(3,15)10-6-9(2)7-12(13,14)8-10/h6,8,15H,4-5,7H2,1-3H3/t11?,12-/m0/s1
InChIKeyJQHBPJAENMGBFN-KIYNQFGBSA-N
XLogP3.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,6-Trimethylphenol
CID 129891021
1,6-Di-tert-butyl-4-trifluoromethylphenol
CID 67945072
2,3-Difluoro-4-(4-iodocyclohexen-1-yl)-1-methylcyclohexa-2,4-dien-1-ol
CID 156807925
ethane;(5E,6Z)-5-ethylidene-4-(trifluoromethyl)nona-6,8-dien-4-ol
CID 156893331
4-Fluoro-1,2-dimethylcyclohexa-2,4-dien-1-ol
CID 174576355
1-[(2E,4Z)-6-fluoro-4-methylhepta-2,4,6-trien-3-yl]cyclohexan-1-ol
CID 144441662
(5E,6Z)-5-ethylidene-4-(trifluoromethyl)nona-6,8-dien-4-ol
CID 156893332
(3Z)-4-iodo-2,6,10-trimethylundeca-1,3,9-trien-6-ol
CID 10892975
(3Z)-3-iodo-2,6,10-trimethylundeca-1,3,9-trien-6-ol
CID 10991240
1,4-Dipropylcyclohexa-2,4-dien-1-ol
CID 20473548
1,2,4-Tri(propan-2-yl)cyclohexa-2,4-dien-1-ol
CID 20511088
1,4-Bis(2-methylpropyl)cyclohexa-2,4-dien-1-ol
CID 67095724

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol?
The IUPAC name of 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol (CID 70265018) is 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol.
What is the SMILES notation for 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol?
The canonical SMILES for 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol is CCCC(C)(O)C1=C[C@@](F)(I)CC(C)=C1.
What is the InChIKey of 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol?
The InChIKey is JQHBPJAENMGBFN-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H18FIO/c1-4-5-11(3,15)10-6-9(2)7-12(13,14)8-10/h6,8,15H,4-5,7H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol?
2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol has a molecular weight of 324.18 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoro-3-iodo-5-methylcyclohexa-1,5-dien-1-yl]pentan-2-ol is sourced from PubChem (CID 70265018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).