2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene

C25H33ClF4O — CID 20654107

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(OCC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33ClF4O/c1-2-3-4-5-17-8-12-21(13-9-17)31-16-18-6-10-19(11-7-18)20-14-22(27)24(23(28)15-20)25(26,29)30/h2-3,14-15,17-19,21H,4-13,16H2,1H3/b3-2+
InChIKeyWMXYREVKAGLVGD-NSCUHMNNSA-N
MW460.98 g/mol
LogP8.46
Rot. Bonds8

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene (PubChem CID 20654107) has the molecular formula C25H33ClF4O and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene
PubChem CID20654107
Molecular FormulaC25H33ClF4O
Molecular Weight460.98 g/mol
Exact Mass460.22
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene
SMILESC/C=C/CCC1CCC(OCC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C25H33ClF4O/c1-2-3-4-5-17-8-12-21(13-9-17)31-16-18-6-10-19(11-7-18)20-14-22(27)24(23(28)15-20)25(26,29)30/h2-3,14-15,17-19,21H,4-13,16H2,1H3/b3-2+
InChIKeyWMXYREVKAGLVGD-NSCUHMNNSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

FPMeOcHPa
CID 23391107
FP5OcHPa
CID 23391108
FP3OcHPa
CID 23391109
FP4OcHPa
CID 23391127
FP2OcHPa
CID 23391131
4-(3,4-Difluorophenyl)-4'-(trifluoromethoxy)-1,1'-bi[cyclohexane]
CID 11122013
1,2-Difluoro-4-[4-[4-(trifluoromethoxymethyl)cyclohexyl]cyclohexyl]benzene
CID 10926907
1-Methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]benzene
CID 15002107
1,2-Difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
CID 15034865
1-(4-Prop-2-enoxycyclohexyl)-4-(trifluoromethyl)benzene
CID 15177804
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2,3-Difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
CID 15540218

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene (CID 20654107) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene is C/C=C/CCC1CCC(OCC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene?
The InChIKey is WMXYREVKAGLVGD-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H33ClF4O/c1-2-3-4-5-17-8-12-21(13-9-17)31-16-18-6-10-19(11-7-18)20-14-22(27)24(23(28)15-20)25(26,29)30/h2-3,14-15,17-19,21H,4-13,16H2,1H3/b3-2+.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene has a molecular weight of 460.98 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-[(E)-pent-3-enyl]cyclohexyl]oxymethyl]cyclohexyl]benzene is sourced from PubChem (CID 20654107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).