(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene

C34H56F4 — CID 90437526

IUPAC(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene
SMILESCCCCCC1CCC([C@@H]2CCC(C3CCC([C@@H]4CCC(CC(C)CC)C(F)=C4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C34H56F4/c1-4-6-7-8-23-9-11-24(12-10-23)29-19-20-30(34(38)33(29)37)26-15-13-25(14-16-26)28-18-17-27(21-22(3)5-2)31(35)32(28)36/h22-30,33-34H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28-,29-,30?,33?,34?/m0/s1
InChIKeyFTMSCSBENAIALD-PBMJWAHASA-N
MW540.81 g/mol
LogP11.49
Rot. Bonds10

About (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene

(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene (PubChem CID 90437526) has the molecular formula C34H56F4 and a molecular weight of 540.81 g/mol. Its IUPAC name is (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene.

Molecular Properties

Compound Name(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene
PubChem CID90437526
Molecular FormulaC34H56F4
Molecular Weight540.81 g/mol
Exact Mass540.43
IUPAC Name(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene
SMILESCCCCCC1CCC([C@@H]2CCC(C3CCC([C@@H]4CCC(CC(C)CC)C(F)=C4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C34H56F4/c1-4-6-7-8-23-9-11-24(12-10-23)29-19-20-30(34(38)33(29)37)26-15-13-25(14-16-26)28-18-17-27(21-22(3)5-2)31(35)32(28)36/h22-30,33-34H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28-,29-,30?,33?,34?/m0/s1
InChIKeyFTMSCSBENAIALD-PBMJWAHASA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene?
The IUPAC name of (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene (CID 90437526) is (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene.
What is the SMILES notation for (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene?
The canonical SMILES for (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene is CCCCCC1CCC([C@@H]2CCC(C3CCC([C@@H]4CCC(CC(C)CC)C(F)=C4F)CC3)C(F)C2F)CC1.
What is the InChIKey of (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene?
The InChIKey is FTMSCSBENAIALD-PBMJWAHASA-N. The full InChI is InChI=1S/C34H56F4/c1-4-6-7-8-23-9-11-24(12-10-23)29-19-20-30(34(38)33(29)37)26-15-13-25(14-16-26)28-18-17-27(21-22(3)5-2)31(35)32(28)36/h22-30,33-34H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28-,29-,30?,33?,34?/m0/s1.
What are the key properties of (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene?
(3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene has a molecular weight of 540.81 g/mol, XLogP of 11.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(4S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluoro-6-(2-methylbutyl)cyclohexene is sourced from PubChem (CID 90437526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).