(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane

C25H40F3IO — CID 90437164

IUPAC(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane
SMILESFC1CC(C2CCC(COC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)CCC1I
InChIInChI=1S/C25H40F3IO/c26-21-14-19(10-12-22(21)29)17-8-6-16(7-9-17)15-30-23-13-11-20(24(27)25(23)28)18-4-2-1-3-5-18/h16-25H,1-15H2/t16?,17?,19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyRNSFXXBVTKNXDE-NDHHOQSMSA-N
MW540.49 g/mol
LogP7.79
Rot. Bonds5

About (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane

(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane (PubChem CID 90437164) has the molecular formula C25H40F3IO and a molecular weight of 540.49 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane
PubChem CID90437164
Molecular FormulaC25H40F3IO
Molecular Weight540.49 g/mol
Exact Mass540.21
IUPAC Name(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane
SMILESFC1CC(C2CCC(COC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)CCC1I
InChIInChI=1S/C25H40F3IO/c26-21-14-19(10-12-22(21)29)17-8-6-16(7-9-17)15-30-23-13-11-20(24(27)25(23)28)18-4-2-1-3-5-18/h16-25H,1-15H2/t16?,17?,19?,20?,21?,22?,23?,24?,25-/m0/s1
InChIKeyRNSFXXBVTKNXDE-NDHHOQSMSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.79
H-Bond Donors ≤ 50
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 (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane?
The IUPAC name of (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane (CID 90437164) is (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane.
What is the SMILES notation for (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane?
The canonical SMILES for (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane is FC1CC(C2CCC(COC3CCC(C4CCCCC4)C(F)[C@H]3F)CC2)CCC1I.
What is the InChIKey of (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane?
The InChIKey is RNSFXXBVTKNXDE-NDHHOQSMSA-N. The full InChI is InChI=1S/C25H40F3IO/c26-21-14-19(10-12-22(21)29)17-8-6-16(7-9-17)15-30-23-13-11-20(24(27)25(23)28)18-4-2-1-3-5-18/h16-25H,1-15H2/t16?,17?,19?,20?,21?,22?,23?,24?,25-/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane?
(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane has a molecular weight of 540.49 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane is sourced from PubChem (CID 90437164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).