(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene

C32H41F5O — CID 143908561

IUPAC(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1cc(OC(F)(F)C2CCC(C3CCC(C4CCC([C@@]56C=CC(CC5)C6)CC4)CC3)CC2)cc(F)c1F
InChIInChI=1S/C32H41F5O/c33-28-17-27(18-29(34)30(28)35)38-32(36,37)26-11-7-24(8-12-26)22-3-1-21(2-4-22)23-5-9-25(10-6-23)31-15-13-20(19-31)14-16-31/h13,15,17-18,20-26H,1-12,14,16,19H2/t20?,21?,22?,23?,24?,25?,26?,31-/m0/s1
InChIKeyPBQVSTHARQQEQW-GAOMWKBPSA-N
MW536.67 g/mol
LogP9.85
Rot. Bonds6

About (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene

(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 143908561) has the molecular formula C32H41F5O and a molecular weight of 536.67 g/mol. Its IUPAC name is (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene
PubChem CID143908561
Molecular FormulaC32H41F5O
Molecular Weight536.67 g/mol
Exact Mass536.31
IUPAC Name(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1cc(OC(F)(F)C2CCC(C3CCC(C4CCC([C@@]56C=CC(CC5)C6)CC4)CC3)CC2)cc(F)c1F
InChIInChI=1S/C32H41F5O/c33-28-17-27(18-29(34)30(28)35)38-32(36,37)26-11-7-24(8-12-26)22-3-1-21(2-4-22)23-5-9-25(10-6-23)31-15-13-20(19-31)14-16-31/h13,15,17-18,20-26H,1-12,14,16,19H2/t20?,21?,22?,23?,24?,25?,26?,31-/m0/s1
InChIKeyPBQVSTHARQQEQW-GAOMWKBPSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene with MolForge

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Related Compounds

4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexane-1,1-diol;ethane
CID 142146438
6-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]spiro[2.5]octane;methane;molecular hydrogen
CID 158145820
5-[[4-(4-ethenylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene;methane;molecular hydrogen
CID 159648311
5-[cyclohexyl(difluoro)methoxy]-1,2,3-trifluorobenzene
CID 126565052
(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 20802027
5-[[4-[4-(3-ethylcyclopentyl)cyclohexyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 134437843
molecular hydrogen;(3,4,5-trifluorophenyl) 4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,6-difluorobenzoate
CID 159172924
5-[difluoro-(4-methoxycyclohexyl)methoxy]-1,2,3-trifluorobenzene
CID 122501992
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 135223857
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
5-[difluoro-[4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexyl]methoxy]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 122502027
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 135223773

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene (CID 143908561) is (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene is Fc1cc(OC(F)(F)C2CCC(C3CCC(C4CCC([C@@]56C=CC(CC5)C6)CC4)CC3)CC2)cc(F)c1F.
What is the InChIKey of (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is PBQVSTHARQQEQW-GAOMWKBPSA-N. The full InChI is InChI=1S/C32H41F5O/c33-28-17-27(18-29(34)30(28)35)38-32(36,37)26-11-7-24(8-12-26)22-3-1-21(2-4-22)23-5-9-25(10-6-23)31-15-13-20(19-31)14-16-31/h13,15,17-18,20-26H,1-12,14,16,19H2/t20?,21?,22?,23?,24?,25?,26?,31-/m0/s1.
What are the key properties of (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene?
(1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 536.67 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]cyclohexyl]cyclohexyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 143908561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).