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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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).