2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene

C32H37ClF6 — CID 20653912

IUPAC2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
SMILESC/C=C/CCC1CCC(C2CCC(CCc3cc(F)c(-c4cc(F)c(C(F)(F)Cl)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H37ClF6/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(34)30(27(35)17-22)25-18-28(36)31(29(37)19-25)32(33,38)39/h2-3,16-21,23-24H,4-15H2,1H3/b3-2+
InChIKeyLVDDRXKNTAXJTR-NSCUHMNNSA-N
MW571.09 g/mol
LogP11.10
Rot. Bonds9

About 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene

2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene (PubChem CID 20653912) has the molecular formula C32H37ClF6 and a molecular weight of 571.09 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
PubChem CID20653912
Molecular FormulaC32H37ClF6
Molecular Weight571.09 g/mol
Exact Mass570.25
IUPAC Name2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene
SMILESC/C=C/CCC1CCC(C2CCC(CCc3cc(F)c(-c4cc(F)c(C(F)(F)Cl)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C32H37ClF6/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(34)30(27(35)17-22)25-18-28(36)31(29(37)19-25)32(33,38)39/h2-3,16-21,23-24H,4-15H2,1H3/b3-2+
InChIKeyLVDDRXKNTAXJTR-NSCUHMNNSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene with MolForge

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Related Compounds

1,2,3-trifluoro-5-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 67590146
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54007665
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenyl]-6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866848
1,3-difluoro-5-[2-(4-pent-3-enylcyclohexyl)ethyl]-2-(trifluoromethoxy)benzene
CID 54261230
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]benzene
CID 20654060
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
1,3-difluoro-5-[2-[4-[4-[(E)-hex-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethoxy)benzene
CID 67589702
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20653916
1,3-difluoro-5-[2-[4-[4-[(E)-hept-4-enyl]cyclohexyl]cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 67589693
2-[chloro(difluoro)methyl]-5-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]butyl]-1,3-difluorobenzene
CID 20654101
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene (CID 20653912) is 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene is C/C=C/CCC1CCC(C2CCC(CCc3cc(F)c(-c4cc(F)c(C(F)(F)Cl)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene?
The InChIKey is LVDDRXKNTAXJTR-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H37ClF6/c1-2-3-4-5-20-8-12-23(13-9-20)24-14-10-21(11-15-24)6-7-22-16-26(34)30(27(35)17-22)25-18-28(36)31(29(37)19-25)32(33,38)39/h2-3,16-21,23-24H,4-15H2,1H3/b3-2+.
What are the key properties of 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene?
2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene has a molecular weight of 571.09 g/mol, XLogP of 11.10, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-[2,6-difluoro-4-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]ethyl]phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 20653912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).