1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene

C29H39F3O — CID 59874071

IUPAC1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C29H39F3O/c1-3-5-6-7-8-9-10-11-21-12-14-22(15-13-21)23-16-17-24(26(30)20-23)25-18-19-27(33-4-2)29(32)28(25)31/h16-22H,3-15H2,1-2H3
InChIKeyRXHIGIZSECBHJL-UHFFFAOYSA-N
MW460.62 g/mol
LogP9.58
Rot. Bonds12

About 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene

1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene (PubChem CID 59874071) has the molecular formula C29H39F3O and a molecular weight of 460.62 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
PubChem CID59874071
Molecular FormulaC29H39F3O
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CC1
InChIInChI=1S/C29H39F3O/c1-3-5-6-7-8-9-10-11-21-12-14-22(15-13-21)23-16-17-24(26(30)20-23)25-18-19-27(33-4-2)29(32)28(25)31/h16-22H,3-15H2,1-2H3
InChIKeyRXHIGIZSECBHJL-UHFFFAOYSA-N
XLogP9.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
2,3-difluoro-1-[2-fluoro-4-(4-octylcyclohexyl)phenyl]-4-nonoxybenzene
CID 59874121
2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-4-propoxybenzene
CID 67730033
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-pentoxybenzene
CID 67729736
1-(2,2-difluoroethoxy)-2,3-difluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 162516344
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethyl]phenyl]benzene
CID 154607093
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene (CID 59874071) is 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene is CCCCCCCCCC1CCC(c2ccc(-c3ccc(OCC)c(F)c3F)c(F)c2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene?
The InChIKey is RXHIGIZSECBHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3O/c1-3-5-6-7-8-9-10-11-21-12-14-22(15-13-21)23-16-17-24(26(30)20-23)25-18-19-27(33-4-2)29(32)28(25)31/h16-22H,3-15H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene has a molecular weight of 460.62 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 59874071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).