1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene

C30H35F3 — CID 139860768

IUPAC1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H35F3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26-19-25-18-17-24(7-4-2)28(31)27(25)30(33)29(26)32/h13-21H,3-12H2,1-2H3
InChIKeyRCBBBQHQXCNCCY-UHFFFAOYSA-N
MW452.60 g/mol
LogP9.73
Rot. Bonds8

About 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene

1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene (PubChem CID 139860768) has the molecular formula C30H35F3 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene.

Molecular Properties

Compound Name1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
PubChem CID139860768
Molecular FormulaC30H35F3
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene
SMILESCCCCCC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1
InChIInChI=1S/C30H35F3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26-19-25-18-17-24(7-4-2)28(31)27(25)30(33)29(26)32/h13-21H,3-12H2,1-2H3
InChIKeyRCBBBQHQXCNCCY-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-ethylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139862117
3-[4-(4-ethenylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139863852
3-[4-(4-butylcyclohexyl)phenyl]-7-ethoxy-1,2,8-trifluoronaphthalene
CID 101366813
1,2,8-trifluoro-3-(4-pentylphenyl)-7-propylnaphthalene
CID 139864133
1-[4-(3-butylcyclopentyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 58555640
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861073
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-propylnaphthalene
CID 139863615

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene?
The IUPAC name of 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene (CID 139860768) is 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene.
What is the SMILES notation for 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene?
The canonical SMILES for 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene is CCCCCC1CCC(c2ccc(-c3cc4ccc(CCC)c(F)c4c(F)c3F)cc2)CC1.
What is the InChIKey of 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene?
The InChIKey is RCBBBQHQXCNCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3/c1-3-5-6-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)26-19-25-18-17-24(7-4-2)28(31)27(25)30(33)29(26)32/h13-21H,3-12H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene?
1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene has a molecular weight of 452.60 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-3-[4-(4-pentylcyclohexyl)phenyl]-7-propylnaphthalene is sourced from PubChem (CID 139860768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).