6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde

C27H20F4O — CID 91201784

IUPAC6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
SMILESCCCCc1ccc2c(C=O)c(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C27H20F4O/c1-2-3-4-16-5-8-20-17(11-16)6-9-21(23(20)15-32)18-7-10-22(24(28)12-18)19-13-25(29)27(31)26(30)14-19/h5-15H,2-4H2,1H3
InChIKeyLBKVFPPXEUKKPU-UHFFFAOYSA-N
MW436.45 g/mol
LogP7.89
Rot. Bonds6

About 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde

6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde (PubChem CID 91201784) has the molecular formula C27H20F4O and a molecular weight of 436.45 g/mol. Its IUPAC name is 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
PubChem CID91201784
Molecular FormulaC27H20F4O
Molecular Weight436.45 g/mol
Exact Mass436.15
IUPAC Name6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde
SMILESCCCCc1ccc2c(C=O)c(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)ccc2c1
InChIInChI=1S/C27H20F4O/c1-2-3-4-16-5-8-20-17(11-16)6-9-21(23(20)15-32)18-7-10-22(24(28)12-18)19-13-25(29)27(31)26(30)14-19/h5-15H,2-4H2,1H3
InChIKeyLBKVFPPXEUKKPU-UHFFFAOYSA-N
XLogP7.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-7-heptyl-2-(3,4,5-trifluorophenyl)phenanthrene
CID 139884077
6-[4-(4-butyl-2-fluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847281
2-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-6-ethylnaphthalene-1-carbaldehyde
CID 87486956
1,2-difluoro-6-(2-fluoro-4-heptylphenyl)naphthalene
CID 139847108
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 144696214
1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2-(trifluoromethyl)naphthalene
CID 139856614
2-(2,2-difluoroethenyl)-1-fluoro-6-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]naphthalene
CID 139855966
5-[4-[4-(4-butylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159306638
6-butyl-1-fluoro-2-[4-(4-methylphenyl)phenyl]naphthalene;1-fluoro-2-[4-(4-methylphenyl)phenyl]-6-pentylnaphthalene
CID 18411080
2-propyl-7-(3,4,5-trifluorophenyl)phenanthrene
CID 22044943
1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139856344
6-[2,6-difluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-1,2,3-trifluoronaphthalene
CID 139846986

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde?
The IUPAC name of 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde (CID 91201784) is 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde?
The canonical SMILES for 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde is CCCCc1ccc2c(C=O)c(-c3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)ccc2c1.
What is the InChIKey of 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde?
The InChIKey is LBKVFPPXEUKKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O/c1-2-3-4-16-5-8-20-17(11-16)6-9-21(23(20)15-32)18-7-10-22(24(28)12-18)19-13-25(29)27(31)26(30)14-19/h5-15H,2-4H2,1H3.
What are the key properties of 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde?
6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde has a molecular weight of 436.45 g/mol, XLogP of 7.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 91201784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).