2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene

C24H18BrClF4 — CID 59264277

IUPAC2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene
SMILESCCCCCC#Cc1ccc2c(Cl)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)ccc2c1
InChIInChI=1S/C24H18BrClF4/c1-2-3-4-5-6-7-15-8-10-18-16(12-15)9-11-19(23(18)26)17-13-20(27)22(21(28)14-17)24(25,29)30/h8-14H,2-5H2,1H3
InChIKeyFQLITWOIMABCAE-UHFFFAOYSA-N
MW497.76 g/mol
LogP8.81
Rot. Bonds5

About 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene

2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene (PubChem CID 59264277) has the molecular formula C24H18BrClF4 and a molecular weight of 497.76 g/mol. Its IUPAC name is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene.

Molecular Properties

Compound Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene
PubChem CID59264277
Molecular FormulaC24H18BrClF4
Molecular Weight497.76 g/mol
Exact Mass496.02
IUPAC Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene
SMILESCCCCCC#Cc1ccc2c(Cl)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)ccc2c1
InChIInChI=1S/C24H18BrClF4/c1-2-3-4-5-6-7-15-8-10-18-16(12-15)9-11-19(23(18)26)17-13-20(27)22(21(28)14-17)24(25,29)30/h8-14H,2-5H2,1H3
InChIKeyFQLITWOIMABCAE-UHFFFAOYSA-N
XLogP8.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene?
The IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene (CID 59264277) is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene.
What is the SMILES notation for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene?
The canonical SMILES for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene is CCCCCC#Cc1ccc2c(Cl)c(-c3cc(F)c(C(F)(F)Br)c(F)c3)ccc2c1.
What is the InChIKey of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene?
The InChIKey is FQLITWOIMABCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClF4/c1-2-3-4-5-6-7-15-8-10-18-16(12-15)9-11-19(23(18)26)17-13-20(27)22(21(28)14-17)24(25,29)30/h8-14H,2-5H2,1H3.
What are the key properties of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene?
2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene has a molecular weight of 497.76 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-1-chloro-6-hept-1-ynylnaphthalene is sourced from PubChem (CID 59264277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).