1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride

C27H20F6O — CID 90786833

IUPAC1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride
SMILESCc1c(F)cc2cc(-c3c(F)cc(F)cc3F)ccc2c1F.Cc1cc(C)c(C(=O)F)c(C)c1
InChIInChI=1S/C17H9F5.C10H11FO/c1-8-13(19)5-10-4-9(2-3-12(10)17(8)22)16-14(20)6-11(18)7-15(16)21;1-6-4-7(2)9(10(11)12)8(3)5-6/h2-7H,1H3;4-5H,1-3H3
InChIKeyRWMVUEPAUBOQLH-UHFFFAOYSA-N
MW474.44 g/mol
LogP8.23
Rot. Bonds2

About 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride

1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride (PubChem CID 90786833) has the molecular formula C27H20F6O and a molecular weight of 474.44 g/mol. Its IUPAC name is 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride.

Molecular Properties

Compound Name1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride
PubChem CID90786833
Molecular FormulaC27H20F6O
Molecular Weight474.44 g/mol
Exact Mass474.14
IUPAC Name1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride
SMILESCc1c(F)cc2cc(-c3c(F)cc(F)cc3F)ccc2c1F.Cc1cc(C)c(C(=O)F)c(C)c1
InChIInChI=1S/C17H9F5.C10H11FO/c1-8-13(19)5-10-4-9(2-3-12(10)17(8)22)16-14(20)6-11(18)7-15(16)21;1-6-4-7(2)9(10(11)12)8(3)5-6/h2-7H,1H3;4-5H,1-3H3
InChIKeyRWMVUEPAUBOQLH-UHFFFAOYSA-N
XLogP8.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2,6-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene
CID 159450283
6-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139847159
(2-fluoro-4,6-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 106883314
6-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-1,2,3-trifluoronaphthalene
CID 139846720
6-(4-ethenyl-2,6-difluorophenyl)-1,2,3-trifluoronaphthalene
CID 139846798
1,3-difluoro-2,6-dimethylnaphthalene;1-fluoro-2,6-dimethylnaphthalene;1,3,8-trifluoro-2,6-dimethylnaphthalene
CID 159577339
(5,7-difluoro-6-methylnaphthalen-2-yl) hypofluorite
CID 144604583
4-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882157
2-chloro-5-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882164
2,4-difluoro-6-methylbenzoic acid
CID 119005612
1,2-difluoro-6-(4-methylphenyl)naphthalene
CID 70883391
(2,4-dimethylphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338550

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride?
The IUPAC name of 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride (CID 90786833) is 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride.
What is the SMILES notation for 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride?
The canonical SMILES for 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride is Cc1c(F)cc2cc(-c3c(F)cc(F)cc3F)ccc2c1F.Cc1cc(C)c(C(=O)F)c(C)c1.
What is the InChIKey of 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride?
The InChIKey is RWMVUEPAUBOQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5.C10H11FO/c1-8-13(19)5-10-4-9(2-3-12(10)17(8)22)16-14(20)6-11(18)7-15(16)21;1-6-4-7(2)9(10(11)12)8(3)5-6/h2-7H,1H3;4-5H,1-3H3.
What are the key properties of 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride?
1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride has a molecular weight of 474.44 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-methyl-6-(2,4,6-trifluorophenyl)naphthalene;2,4,6-trimethylbenzoyl fluoride is sourced from PubChem (CID 90786833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).