2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane

C19H30BrF3O2 — CID 142900009

IUPAC2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(Br)C(F)C3)CC2)OC1
InChIInChI=1S/C19H30BrF3O2/c1-12-2-9-18(24-11-12)13-3-5-14(6-4-13)19(22,23)25-15-7-8-16(20)17(21)10-15/h12-18H,2-11H2,1H3
InChIKeyXAPNTIWOPKJVAQ-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.87
Rot. Bonds4

About 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane

2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane (PubChem CID 142900009) has the molecular formula C19H30BrF3O2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane
PubChem CID142900009
Molecular FormulaC19H30BrF3O2
Molecular Weight427.35 g/mol
Exact Mass426.14
IUPAC Name2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CCC(Br)C(F)C3)CC2)OC1
InChIInChI=1S/C19H30BrF3O2/c1-12-2-9-18(24-11-12)13-3-5-14(6-4-13)19(22,23)25-15-7-8-16(20)17(21)10-15/h12-18H,2-11H2,1H3
InChIKeyXAPNTIWOPKJVAQ-UHFFFAOYSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane
CID 142900012
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorocyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-5-methyloxane;ethane
CID 142900011
2-[4-[4-[difluoro-[4-(trifluoromethoxy)cyclohexyl]oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-5-methyloxane
CID 143005933
5-[difluoro-(4-methylcyclohexyl)methoxy]-1,2,3-trifluorocyclohexane;methane;dihydrate
CID 161347958
2-[4-[4-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-3,5-difluorocyclohexyl]-3,5-difluorocyclohexyl]-6-methyloxepane
CID 143114481
2-[4-(3,5-difluoro-4-methylcyclohexyl)-3-fluorocyclohexyl]-5-methyloxane
CID 71053788
4-[difluoro-(4-methylcyclohexyl)methoxy]-2,6-difluorocyclohexane-1-carbonitrile;dihydrate
CID 158324972
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[2-(4-methylcyclohexyl)ethyl]cyclohexane
CID 59938742
1-[cyclohexyloxy(difluoro)methyl]-4-methylcyclohexane
CID 142035391
5-[difluoro-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)oxymethyl]-2-[4-(4-methylcyclohexyl)cyclohexyl]oxane
CID 144809581
1-[difluoro-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]oxymethyl]-4-(4-methylcyclohexyl)cyclohexane
CID 58665405
(2S)-2-(4-methylcyclohexyl)oxirane
CID 146186873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane (CID 142900009) is 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C(F)(F)OC3CCC(Br)C(F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane?
The InChIKey is XAPNTIWOPKJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrF3O2/c1-12-2-9-18(24-11-12)13-3-5-14(6-4-13)19(22,23)25-15-7-8-16(20)17(21)10-15/h12-18H,2-11H2,1H3.
What are the key properties of 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane?
2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane has a molecular weight of 427.35 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-3-fluorocyclohexyl)oxy-difluoromethyl]cyclohexyl]-5-methyloxane is sourced from PubChem (CID 142900009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).