1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene

C27H22ClF3 — CID 59264280

IUPAC1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C27H22ClF3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-20(14-19)11-13-23(26(22)28)21-15-24(29)27(31)25(30)16-21/h6-16H,2-5H2,1H3
InChIKeyWJEAVVYNXFDUKS-UHFFFAOYSA-N
MW438.92 g/mol
LogP8.98
Rot. Bonds6

About 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene

1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene (PubChem CID 59264280) has the molecular formula C27H22ClF3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene.

Molecular Properties

Compound Name1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
PubChem CID59264280
Molecular FormulaC27H22ClF3
Molecular Weight438.92 g/mol
Exact Mass438.14
IUPAC Name1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene
SMILESCCCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C27H22ClF3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-20(14-19)11-13-23(26(22)28)21-15-24(29)27(31)25(30)16-21/h6-16H,2-5H2,1H3
InChIKeyWJEAVVYNXFDUKS-UHFFFAOYSA-N
XLogP8.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.92
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene?
The IUPAC name of 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene (CID 59264280) is 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene.
What is the SMILES notation for 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene?
The canonical SMILES for 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene is CCCCCc1ccc(-c2ccc3c(Cl)c(-c4cc(F)c(F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene?
The InChIKey is WJEAVVYNXFDUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22-20(14-19)11-13-23(26(22)28)21-15-24(29)27(31)25(30)16-21/h6-16H,2-5H2,1H3.
What are the key properties of 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene?
1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene has a molecular weight of 438.92 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-(4-pentylphenyl)-2-(3,4,5-trifluorophenyl)naphthalene is sourced from PubChem (CID 59264280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).