cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane

C33H57F3 — CID 90437111

IUPACcis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CC[C@H](C3CCC(CCCC4CCC(C)CC4F)CC3)[C@H](F)C2F)CC1
InChIInChI=1S/C33H57F3/c1-3-4-5-7-24-11-16-26(17-12-24)29-20-21-30(33(36)32(29)35)27-18-13-25(14-19-27)8-6-9-28-15-10-23(2)22-31(28)34/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33+/m1/s1
InChIKeyFCABNIRTGQIXMY-YJPWMKMLSA-N
MW510.81 g/mol
LogP10.83
Rot. Bonds10

About cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane

cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane (PubChem CID 90437111) has the molecular formula C33H57F3 and a molecular weight of 510.81 g/mol. Its IUPAC name is cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane.

Molecular Properties

Compound Namecis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
PubChem CID90437111
Molecular FormulaC33H57F3
Molecular Weight510.81 g/mol
Exact Mass510.44
IUPAC Namecis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
SMILESCCCCCC1CCC(C2CC[C@H](C3CCC(CCCC4CCC(C)CC4F)CC3)[C@H](F)C2F)CC1
InChIInChI=1S/C33H57F3/c1-3-4-5-7-24-11-16-26(17-12-24)29-20-21-30(33(36)32(29)35)27-18-13-25(14-19-27)8-6-9-28-15-10-23(2)22-31(28)34/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33+/m1/s1
InChIKeyFCABNIRTGQIXMY-YJPWMKMLSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane with MolForge

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Launch Full Analysis

Related Compounds

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
CID 90437548
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
(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
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
1-(4-ethylcyclohexyl)-2,3-difluoro-4-[4-[2-(3-fluoro-4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexane
CID 90437373
2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexan-1-ol
CID 142486175
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
2-fluoro-1-[4-[2-(4-fluorocyclohexyl)ethyl]cyclohexyl]-4-methylcyclohexane
CID 67890085
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]butyl]cyclohexane
CID 142900014
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane?
The IUPAC name of cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane (CID 90437111) is cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane.
What is the SMILES notation for cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane?
The canonical SMILES for cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane is CCCCCC1CCC(C2CC[C@H](C3CCC(CCCC4CCC(C)CC4F)CC3)[C@H](F)C2F)CC1.
What is the InChIKey of cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane?
The InChIKey is FCABNIRTGQIXMY-YJPWMKMLSA-N. The full InChI is InChI=1S/C33H57F3/c1-3-4-5-7-24-11-16-26(17-12-24)29-20-21-30(33(36)32(29)35)27-18-13-25(14-19-27)8-6-9-28-15-10-23(2)22-31(28)34/h23-33H,3-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33+/m1/s1.
What are the key properties of cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane?
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane has a molecular weight of 510.81 g/mol, XLogP of 10.83, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane is sourced from PubChem (CID 90437111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).