2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene

C23H31ClF4O — CID 20654081

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCOCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31ClF4O/c1-29-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(25)22(21(26)13-19)23(24,27)28/h12-13,15-18H,2-11,14H2,1H3
InChIKeyLDYOQYQMFUVGLG-UHFFFAOYSA-N
MW434.95 g/mol
LogP7.76
Rot. Bonds7

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 20654081) has the molecular formula C23H31ClF4O and a molecular weight of 434.95 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene
PubChem CID20654081
Molecular FormulaC23H31ClF4O
Molecular Weight434.95 g/mol
Exact Mass434.20
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCOCC1CCC(CCC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31ClF4O/c1-29-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(25)22(21(26)13-19)23(24,27)28/h12-13,15-18H,2-11,14H2,1H3
InChIKeyLDYOQYQMFUVGLG-UHFFFAOYSA-N
XLogP7.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2,3-Difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
CID 15540218
trans-4-Methoxymethyl(p-trifluoromethylphenyl)cyclohexane
CID 15702001
2-fluoro-1-[(E)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pent-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
CID 17762712
1-[4-(methoxymethyl)cyclohexyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
CID 17762742
1,3-difluoro-5-[(E)-1-[4-[4-(propoxymethyl)cyclohexyl]phenyl]prop-1-en-2-yl]-2-(trifluoromethyl)benzene
CID 17762751
2-Fluoro-1-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]benzene
CID 17776568
2,3-Difluoro-1-[4-[4-(methoxymethyl)cyclohexyl]butyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 17776570

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene (CID 20654081) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene is COCC1CCC(CCC2CCC(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-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The InChIKey is LDYOQYQMFUVGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF4O/c1-29-14-17-6-4-15(5-7-17)2-3-16-8-10-18(11-9-16)19-12-20(25)22(21(26)13-19)23(24,27)28/h12-13,15-18H,2-11,14H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 434.95 g/mol, XLogP of 7.76, 7 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-[2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 20654081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).