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

C26H42F3I — CID 90437153

IUPAC(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
SMILESFC1C(C2CCCCC2)CC[C@H](CCC2CCC([C@@H]3CC[C@H](I)C(F)C3)CC2)C1F
InChIInChI=1S/C26H42F3I/c27-23-16-21(13-15-24(23)30)18-9-6-17(7-10-18)8-11-20-12-14-22(26(29)25(20)28)19-4-2-1-3-5-19/h17-26H,1-16H2/t17?,18?,20-,21+,22?,23?,24-,25?,26?/m0/s1
InChIKeyKXOSAAJUVXGDMZ-AICJIMKZSA-N
MW538.52 g/mol
LogP8.80
Rot. Bonds5

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

(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane (PubChem CID 90437153) has the molecular formula C26H42F3I and a molecular weight of 538.52 g/mol. Its IUPAC name is (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
PubChem CID90437153
Molecular FormulaC26H42F3I
Molecular Weight538.52 g/mol
Exact Mass538.23
IUPAC Name(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane
SMILESFC1C(C2CCCCC2)CC[C@H](CCC2CCC([C@@H]3CC[C@H](I)C(F)C3)CC2)C1F
InChIInChI=1S/C26H42F3I/c27-23-16-21(13-15-24(23)30)18-9-6-17(7-10-18)8-11-20-12-14-22(26(29)25(20)28)19-4-2-1-3-5-19/h17-26H,1-16H2/t17?,18?,20-,21+,22?,23?,24-,25?,26?/m0/s1
InChIKeyKXOSAAJUVXGDMZ-AICJIMKZSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.52
LogP ≤ 58.80
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'}

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Related Compounds

(1S,3S,4R)-1-cyclohexyl-4-[4-[2-[(2R)-2,3-difluoro-4-iodocyclohexyl]ethyl]cyclohexyl]-2,3-difluorocyclohexane
CID 90437570
1-cyclohexyl-2,3-difluoro-4-[4-[2-(3-fluoro-4-iodocyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437196
1-cyclohexyl-2,3-difluoro-4-[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]cyclohexane
CID 90437409
(3S)-1-cyclohexyl-2,3-difluoro-4-[[4-(3-fluoro-4-iodocyclohexyl)cyclohexyl]methoxy]cyclohexane
CID 90437164
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
(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
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1-cyclohexyl-4-[2-[4-(2,7-difluoro-6-iodohept-1-en-3-yl)cyclohexyl]ethyl]-2,3-difluorocyclohexane
CID 90437414
3-(2-cycloheptylethyl)-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 90780974
2,3-difluoro-1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 142486171

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane?
The IUPAC name of (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane (CID 90437153) is (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane is FC1C(C2CCCCC2)CC[C@H](CCC2CCC([C@@H]3CC[C@H](I)C(F)C3)CC2)C1F.
What is the InChIKey of (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane?
The InChIKey is KXOSAAJUVXGDMZ-AICJIMKZSA-N. The full InChI is InChI=1S/C26H42F3I/c27-23-16-21(13-15-24(23)30)18-9-6-17(7-10-18)8-11-20-12-14-22(26(29)25(20)28)19-4-2-1-3-5-19/h17-26H,1-16H2/t17?,18?,20-,21+,22?,23?,24-,25?,26?/m0/s1.
What are the key properties of (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane?
(4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane has a molecular weight of 538.52 g/mol, XLogP of 8.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-[(1R,4S)-3-fluoro-4-iodocyclohexyl]cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 90437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).