3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol

C18H21ClFIO — CID 163721502

IUPAC3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol
SMILESOc1ccc(C2=CCC(C3CCC(I)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C18H21ClFIO/c19-17-15(9-10-16(22)18(17)20)13-3-1-11(2-4-13)12-5-7-14(21)8-6-12/h3,9-12,14,22H,1-2,4-8H2
InChIKeyKRZRQKANGPWBSO-UHFFFAOYSA-N
MW434.72 g/mol
LogP6.36
Rot. Bonds2

About 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol

3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol (PubChem CID 163721502) has the molecular formula C18H21ClFIO and a molecular weight of 434.72 g/mol. Its IUPAC name is 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol
PubChem CID163721502
Molecular FormulaC18H21ClFIO
Molecular Weight434.72 g/mol
Exact Mass434.03
IUPAC Name3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol
SMILESOc1ccc(C2=CCC(C3CCC(I)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C18H21ClFIO/c19-17-15(9-10-16(22)18(17)20)13-3-1-11(2-4-13)12-5-7-14(21)8-6-12/h3,9-12,14,22H,1-2,4-8H2
InChIKeyKRZRQKANGPWBSO-UHFFFAOYSA-N
XLogP6.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.72
LogP ≤ 56.36
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-iodocyclohexen-1-yl)phenol
CID 163262129
2,3-difluoro-4-[4-(4-prop-2-enylcyclohexyl)cyclohexen-1-yl]phenol
CID 89203839
4-[4-(4-but-3-enylcyclohexyl)cyclohexen-1-yl]-2,3-difluorophenol
CID 89203747
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238
1-butoxy-2-chloro-3-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 59256978
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]cyclohex-3-en-1-yl]cyclohexyl] 4-(2,3-difluoro-4-hydroxyphenyl)benzoate
CID 88893789
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexen-1-yl]-4-propan-2-ylbenzene
CID 91500726

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol?
The IUPAC name of 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol (CID 163721502) is 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol.
What is the SMILES notation for 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol?
The canonical SMILES for 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol is Oc1ccc(C2=CCC(C3CCC(I)CC3)CC2)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol?
The InChIKey is KRZRQKANGPWBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFIO/c19-17-15(9-10-16(22)18(17)20)13-3-1-11(2-4-13)12-5-7-14(21)8-6-12/h3,9-12,14,22H,1-2,4-8H2.
What are the key properties of 3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol?
3-chloro-2-fluoro-4-[4-(4-iodocyclohexyl)cyclohexen-1-yl]phenol has a molecular weight of 434.72 g/mol, XLogP of 6.36, 2 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-(4-iodocyclohexyl)cyclohexen-1-yl]phenol is sourced from PubChem (CID 163721502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).