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

C34H41F3O — CID 21097552

IUPAC3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESCCCCC1CCC(C2CCC(c3ccccc3-c3cc4ccc(OCC)c(F)c4c(F)c3F)CC2)CC1
InChIInChI=1S/C34H41F3O/c1-3-5-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27-9-6-7-10-28(27)29-21-26-19-20-30(38-4-2)33(36)31(26)34(37)32(29)35/h6-7,9-10,19-25H,3-5,8,11-18H2,1-2H3
InChIKeyWMEQTIGVBZMABK-UHFFFAOYSA-N
MW522.70 g/mol
LogP10.59
Rot. Bonds8

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

3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (PubChem CID 21097552) has the molecular formula C34H41F3O and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.

Molecular Properties

Compound Name3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
PubChem CID21097552
Molecular FormulaC34H41F3O
Molecular Weight522.70 g/mol
Exact Mass522.31
IUPAC Name3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
SMILESCCCCC1CCC(C2CCC(c3ccccc3-c3cc4ccc(OCC)c(F)c4c(F)c3F)CC2)CC1
InChIInChI=1S/C34H41F3O/c1-3-5-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27-9-6-7-10-28(27)29-21-26-19-20-30(38-4-2)33(36)31(26)34(37)32(29)35/h6-7,9-10,19-25H,3-5,8,11-18H2,1-2H3
InChIKeyWMEQTIGVBZMABK-UHFFFAOYSA-N
XLogP10.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The IUPAC name of 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene (CID 21097552) is 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene.
What is the SMILES notation for 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The canonical SMILES for 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is CCCCC1CCC(C2CCC(c3ccccc3-c3cc4ccc(OCC)c(F)c4c(F)c3F)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
The InChIKey is WMEQTIGVBZMABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3O/c1-3-5-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27-9-6-7-10-28(27)29-21-26-19-20-30(38-4-2)33(36)31(26)34(37)32(29)35/h6-7,9-10,19-25H,3-5,8,11-18H2,1-2H3.
What are the key properties of 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene?
3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene has a molecular weight of 522.70 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene is sourced from PubChem (CID 21097552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).