4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene

C17H20BrF3O — CID 22913905

IUPAC4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene
SMILESFC(F)=COc1ccc(C2CCC(CCCBr)CC2)cc1F
InChIInChI=1S/C17H20BrF3O/c18-9-1-2-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)22-11-17(20)21/h7-8,10-13H,1-6,9H2
InChIKeyLEZAICFNZZUROY-UHFFFAOYSA-N
MW377.24 g/mol
LogP6.39
Rot. Bonds6

About 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene

4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene (PubChem CID 22913905) has the molecular formula C17H20BrF3O and a molecular weight of 377.24 g/mol. Its IUPAC name is 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene.

Molecular Properties

Compound Name4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene
PubChem CID22913905
Molecular FormulaC17H20BrF3O
Molecular Weight377.24 g/mol
Exact Mass376.06
IUPAC Name4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene
SMILESFC(F)=COc1ccc(C2CCC(CCCBr)CC2)cc1F
InChIInChI=1S/C17H20BrF3O/c18-9-1-2-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)22-11-17(20)21/h7-8,10-13H,1-6,9H2
InChIKeyLEZAICFNZZUROY-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.24
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
4-(4-butylcyclohexyl)-1-(2,2-difluoroethenyl)-2-fluorobenzene
CID 19842847
1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
CID 22913701
2-(2,2-difluoroethenoxy)-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 22443443
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
4-[4-(bromomethyl)cyclohexyl]-1-(2,2-difluoroethoxy)-2-fluorobenzene
CID 22913821
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
4-[4-(2-bromoethyl)cyclohexyl]-1-[chloro(difluoro)methyl]-2-fluorobenzene
CID 22913654
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]prop-2-en-1-one
CID 19101207

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene?
The IUPAC name of 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene (CID 22913905) is 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene.
What is the SMILES notation for 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene?
The canonical SMILES for 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene is FC(F)=COc1ccc(C2CCC(CCCBr)CC2)cc1F.
What is the InChIKey of 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene?
The InChIKey is LEZAICFNZZUROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3O/c18-9-1-2-12-3-5-13(6-4-12)14-7-8-16(15(19)10-14)22-11-17(20)21/h7-8,10-13H,1-6,9H2.
What are the key properties of 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene?
4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene has a molecular weight of 377.24 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromopropyl)cyclohexyl]-1-(2,2-difluoroethenoxy)-2-fluorobenzene is sourced from PubChem (CID 22913905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).