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

C23H31ClF4O — CID 20654113

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene
SMILESCCCC1CCC(COC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31ClF4O/c1-2-3-15-4-6-16(7-5-15)14-29-19-10-8-17(9-11-19)18-12-20(25)22(21(26)13-18)23(24,27)28/h12-13,15-17,19H,2-11,14H2,1H3
InChIKeyKPLQMVLPRWVAOS-UHFFFAOYSA-N
MW434.95 g/mol
LogP7.90
Rot. Bonds7

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

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene (PubChem CID 20654113) 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-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene
PubChem CID20654113
Molecular FormulaC23H31ClF4O
Molecular Weight434.95 g/mol
Exact Mass434.20
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene
SMILESCCCC1CCC(COC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C23H31ClF4O/c1-2-3-15-4-6-16(7-5-15)14-29-19-10-8-17(9-11-19)18-12-20(25)22(21(26)13-18)23(24,27)28/h12-13,15-17,19H,2-11,14H2,1H3
InChIKeyKPLQMVLPRWVAOS-UHFFFAOYSA-N
XLogP7.90
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 ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene (CID 20654113) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene is CCCC1CCC(COC2CCC(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-propylcyclohexyl)methoxy]cyclohexyl]benzene?
The InChIKey is KPLQMVLPRWVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF4O/c1-2-3-15-4-6-16(7-5-15)14-29-19-10-8-17(9-11-19)18-12-20(25)22(21(26)13-18)23(24,27)28/h12-13,15-17,19H,2-11,14H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene has a molecular weight of 434.95 g/mol, XLogP of 7.90, 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-[(4-propylcyclohexyl)methoxy]cyclohexyl]benzene is sourced from PubChem (CID 20654113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).