3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol

C12H11ClFIO — CID 163262129

IUPAC3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol
SMILESOc1ccc(C2=CCC(I)CC2)c(Cl)c1F
InChIInChI=1S/C12H11ClFIO/c13-11-9(5-6-10(16)12(11)14)7-1-3-8(15)4-2-7/h1,5-6,8,16H,2-4H2
InChIKeyDAVIMDNEPKBEKQ-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.56
Rot. Bonds1

About 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol

3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol (PubChem CID 163262129) has the molecular formula C12H11ClFIO and a molecular weight of 352.57 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol
PubChem CID163262129
Molecular FormulaC12H11ClFIO
Molecular Weight352.57 g/mol
Exact Mass351.95
IUPAC Name3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol
SMILESOc1ccc(C2=CCC(I)CC2)c(Cl)c1F
InChIInChI=1S/C12H11ClFIO/c13-11-9(5-6-10(16)12(11)14)7-1-3-8(15)4-2-7/h1,5-6,8,16H,2-4H2
InChIKeyDAVIMDNEPKBEKQ-UHFFFAOYSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.56
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'}

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Related Compounds

3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol
CID 163721502
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
2,3-difluoro-4-(4-hex-5-enylcyclohexen-1-yl)phenol
CID 89203745
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
2-chloro-3-fluoro-1-propyl-4-(4-propylcyclohexen-1-yl)benzene
CID 59257313
3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene
CID 70895585
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol?
The IUPAC name of 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol (CID 163262129) is 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol.
What is the SMILES notation for 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol?
The canonical SMILES for 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol is Oc1ccc(C2=CCC(I)CC2)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol?
The InChIKey is DAVIMDNEPKBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFIO/c13-11-9(5-6-10(16)12(11)14)7-1-3-8(15)4-2-7/h1,5-6,8,16H,2-4H2.
What are the key properties of 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol?
3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol has a molecular weight of 352.57 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-4-(4-iodocyclohexen-1-yl)phenol is sourced from PubChem (CID 163262129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).