1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene

C20H30F2O — CID 19103514

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCC1CCC(CCc2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C20H30F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h13-16H,3-12H2,1-2H3
InChIKeyDQMGYKVULMAKGH-UHFFFAOYSA-N
MW324.46 g/mol
LogP6.29
Rot. Bonds8

About 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene

1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 19103514) has the molecular formula C20H30F2O and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID19103514
Molecular FormulaC20H30F2O
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
SMILESCCCCC1CCC(CCc2ccc(OCC)c(F)c2F)CC1
InChIInChI=1S/C20H30F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h13-16H,3-12H2,1-2H3
InChIKeyDQMGYKVULMAKGH-UHFFFAOYSA-N
XLogP6.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene (CID 19103514) is 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene is CCCCC1CCC(CCc2ccc(OCC)c(F)c2F)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is DQMGYKVULMAKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O/c1-3-5-6-15-7-9-16(10-8-15)11-12-17-13-14-18(23-4-2)20(22)19(17)21/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene?
1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 324.46 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 19103514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).