1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol

C60H85BrF6O6 — CID 161097094

IUPAC1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
SMILESBrCC1CCC(C2CCCC2)CC1.CCOc1ccc(O)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F
InChIInChI=1S/2C20H28F2O2.C12H21Br.C8H8F2O2/c2*1-2-23-17-11-12-18(20(22)19(17)21)24-13-14-7-9-16(10-8-14)15-5-3-4-6-15;13-9-10-5-7-12(8-6-10)11-3-1-2-4-11;1-2-12-6-4-3-5(11)7(9)8(6)10/h2*11-12,14-16H,2-10,13H2,1H3;10-12H,1-9H2;3-4,11H,2H2,1H3
InChIKeyUHXYTCLSSDBUCE-UHFFFAOYSA-N
MW1096.23 g/mol
LogP17.92
Rot. Bonds16

About 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol

1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol (PubChem CID 161097094) has the molecular formula C60H85BrF6O6 and a molecular weight of 1096.23 g/mol. Its IUPAC name is 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol.

Molecular Properties

Compound Name1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
PubChem CID161097094
Molecular FormulaC60H85BrF6O6
Molecular Weight1096.23 g/mol
Exact Mass1094.54
IUPAC Name1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol
SMILESBrCC1CCC(C2CCCC2)CC1.CCOc1ccc(O)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F
InChIInChI=1S/2C20H28F2O2.C12H21Br.C8H8F2O2/c2*1-2-23-17-11-12-18(20(22)19(17)21)24-13-14-7-9-16(10-8-14)15-5-3-4-6-15;13-9-10-5-7-12(8-6-10)11-3-1-2-4-11;1-2-12-6-4-3-5(11)7(9)8(6)10/h2*11-12,14-16H,2-10,13H2,1H3;10-12H,1-9H2;3-4,11H,2H2,1H3
InChIKeyUHXYTCLSSDBUCE-UHFFFAOYSA-N
XLogP17.92
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.23
LogP ≤ 517.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol?
The IUPAC name of 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol (CID 161097094) is 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol.
What is the SMILES notation for 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol?
The canonical SMILES for 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol is BrCC1CCC(C2CCCC2)CC1.CCOc1ccc(O)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F.CCOc1ccc(OCC2CCC(C3CCCC3)CC2)c(F)c1F.
What is the InChIKey of 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol?
The InChIKey is UHXYTCLSSDBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H28F2O2.C12H21Br.C8H8F2O2/c2*1-2-23-17-11-12-18(20(22)19(17)21)24-13-14-7-9-16(10-8-14)15-5-3-4-6-15;13-9-10-5-7-12(8-6-10)11-3-1-2-4-11;1-2-12-6-4-3-5(11)7(9)8(6)10/h2*11-12,14-16H,2-10,13H2,1H3;10-12H,1-9H2;3-4,11H,2H2,1H3.
What are the key properties of 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol?
1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol has a molecular weight of 1096.23 g/mol, XLogP of 17.92, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-cyclopentylcyclohexane;bis(1-[(4-cyclopentylcyclohexyl)methoxy]-4-ethoxy-2,3-difluorobenzene);4-ethoxy-2,3-difluorophenol is sourced from PubChem (CID 161097094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).