1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane

C27H43F4I — CID 90437414

IUPAC1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane
SMILESC=C(F)C(CCC(I)CF)C1CCC(CCC2CCC(C3CCCCC3)C(F)C2F)CC1
InChIInChI=1S/C27H43F4I/c1-18(29)24(16-14-23(32)17-28)21-10-7-19(8-11-21)9-12-22-13-15-25(27(31)26(22)30)20-5-3-2-4-6-20/h19-27H,1-17H2
InChIKeyFEROCJGOEFOQKG-UHFFFAOYSA-N
MW570.54 g/mol
LogP9.51
Rot. Bonds10

About 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane

1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane (PubChem CID 90437414) has the molecular formula C27H43F4I and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane.

Molecular Properties

Compound Name1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane
PubChem CID90437414
Molecular FormulaC27H43F4I
Molecular Weight570.54 g/mol
Exact Mass570.23
IUPAC Name1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane
SMILESC=C(F)C(CCC(I)CF)C1CCC(CCC2CCC(C3CCCCC3)C(F)C2F)CC1
InChIInChI=1S/C27H43F4I/c1-18(29)24(16-14-23(32)17-28)21-10-7-19(8-11-21)9-12-22-13-15-25(27(31)26(22)30)20-5-3-2-4-6-20/h19-27H,1-17H2
InChIKeyFEROCJGOEFOQKG-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane 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

(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90437570
(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
CID 90437153
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437196
1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-iodocyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90436930
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
2-cyclohexyl-3-(2-cyclohexylethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58552713
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane?
The IUPAC name of 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane (CID 90437414) is 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane.
What is the SMILES notation for 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane?
The canonical SMILES for 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane is C=C(F)C(CCC(I)CF)C1CCC(CCC2CCC(C3CCCCC3)C(F)C2F)CC1.
What is the InChIKey of 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane?
The InChIKey is FEROCJGOEFOQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F4I/c1-18(29)24(16-14-23(32)17-28)21-10-7-19(8-11-21)9-12-22-13-15-25(27(31)26(22)30)20-5-3-2-4-6-20/h19-27H,1-17H2.
What are the key properties of 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane?
1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane has a molecular weight of 570.54 g/mol, XLogP of 9.51, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane is sourced from PubChem (CID 90437414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).