3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene

C28H31F3O — CID 101366813

IUPAC3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESCCCCC1CCC(c2ccc(-c3cc4ccc(OCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C28H31F3O/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-17-22-15-16-24(32-4-2)27(30)25(22)28(31)26(23)29/h11-19H,3-10H2,1-2H3
InChIKeyFHYTVBVDLSAVSE-UHFFFAOYSA-N
MW440.55 g/mol
LogP8.79
Rot. Bonds7

About 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene

3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (PubChem CID 101366813) has the molecular formula C28H31F3O and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
PubChem CID101366813
Molecular FormulaC28H31F3O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESCCCCC1CCC(c2ccc(-c3cc4ccc(OCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C28H31F3O/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-17-22-15-16-24(32-4-2)27(30)25(22)28(31)26(23)29/h11-19H,3-10H2,1-2H3
InChIKeyFHYTVBVDLSAVSE-UHFFFAOYSA-N
XLogP8.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
CID 139860768
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
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
1-ethoxy-2,3-difluoro-4-[2-fluoro-4-(4-nonylcyclohexyl)phenyl]benzene
CID 59874071
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381
1-(4-butylcyclohexyl)-4-(4-ethylphenyl)-2,3-difluorobenzene;1-ethoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene;1-ethoxy-4-[4-(4-ethylcyclohexyl)phenyl]-2,3-difluorobenzene;1-(4-ethylphenyl)-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 158062229
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The IUPAC name of 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (CID 101366813) is 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.
What is the SMILES notation for 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The canonical SMILES for 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is CCCCC1CCC(c2ccc(-c3cc4ccc(OCC)c(F)c4c(F)c3F)cc2)CC1.
What is the InChIKey of 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The InChIKey is FHYTVBVDLSAVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3O/c1-3-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-17-22-15-16-24(32-4-2)27(30)25(22)28(31)26(23)29/h11-19H,3-10H2,1-2H3.
What are the key properties of 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene has a molecular weight of 440.55 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 101366813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).