1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene

C27H18F3NS — CID 148624109

IUPAC1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)c(F)c3)cc2C)cc1
InChIInChI=1S/C27H18F3NS/c1-16-3-5-18(6-4-16)22-9-7-19(11-17(22)2)20-8-10-23(24(28)12-20)21-13-25(29)27(31-15-32)26(30)14-21/h3-14H,1-2H3
InChIKeyNGVXFGXJPJZISB-UHFFFAOYSA-N
MW445.51 g/mol
LogP8.46
Rot. Bonds4

About 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene

1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene (PubChem CID 148624109) has the molecular formula C27H18F3NS and a molecular weight of 445.51 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene
PubChem CID148624109
Molecular FormulaC27H18F3NS
Molecular Weight445.51 g/mol
Exact Mass445.11
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene
SMILESCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)c(F)c3)cc2C)cc1
InChIInChI=1S/C27H18F3NS/c1-16-3-5-18(6-4-16)22-9-7-19(11-17(22)2)20-8-10-23(24(28)12-20)21-13-25(29)27(31-15-32)26(30)14-21/h3-14H,1-2H3
InChIKeyNGVXFGXJPJZISB-UHFFFAOYSA-N
XLogP8.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Hexyl-4'-[2-(4-isothiocyanatophenyl)ethyl]-1,1'-biphenyl
CID 3907791
1-(4-(trans-4-Heptylcyclohexyl)phenyl)-2-(trans-4-(4-isothiocyanatophenyl)cyclohexyl)ethane
CID 3637312
1-Pyreneisothiocyanate
CID 2762673
4,6-difluoro-5-[4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]-2-propyl-2,3-dihydro-1H-indene
CID 163676950
Anthracene-2-yl isothiocyanate
CID 13984336
(7S)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
CID 134954551
(7R)-2-methyl-6,7-diphenyl-9-(trifluoromethyl)-7H-benzo[d][1]benzazepine
CID 155936126
2-Isothiocyanato-1,3,5-triphenylbenzene
CID 13308806
6-Chrysenyl isothiocyanate
CID 151989
6-Isothiocyanatobenzo[a]pyrene
CID 154659
1,3-Difluoro-2-isothiocyanato-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 15095370
4'-(3,5-Difluoro-4-isothiocyanatophenyl)-4-n-propylbicyclohexyl
CID 15095371

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene (CID 148624109) is 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene is Cc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(N=C=S)c(F)c4)c(F)c3)cc2C)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene?
The InChIKey is NGVXFGXJPJZISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3NS/c1-16-3-5-18(6-4-16)22-9-7-19(11-17(22)2)20-8-10-23(24(28)12-20)21-13-25(29)27(31-15-32)26(30)14-21/h3-14H,1-2H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene?
1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene has a molecular weight of 445.51 g/mol, XLogP of 8.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]-2-isothiocyanatobenzene is sourced from PubChem (CID 148624109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).