5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene

C19H10ClF2NS — CID 18521125

IUPAC5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C19H10ClF2NS/c20-16-7-5-13(6-8-16)12-1-3-14(4-2-12)15-9-17(21)19(23-11-24)18(22)10-15/h1-10H
InChIKeyMOCHPURQIRHIDR-UHFFFAOYSA-N
MW357.81 g/mol
LogP6.69
Rot. Bonds3

About 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene

5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene (PubChem CID 18521125) has the molecular formula C19H10ClF2NS and a molecular weight of 357.81 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
PubChem CID18521125
Molecular FormulaC19H10ClF2NS
Molecular Weight357.81 g/mol
Exact Mass357.02
IUPAC Name5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene
SMILESFc1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc(F)c1N=C=S
InChIInChI=1S/C19H10ClF2NS/c20-16-7-5-13(6-8-16)12-1-3-14(4-2-12)15-9-17(21)19(23-11-24)18(22)10-15/h1-10H
InChIKeyMOCHPURQIRHIDR-UHFFFAOYSA-N
XLogP6.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.81
LogP ≤ 56.69
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

1,3-difluoro-2-isothiocyanato-5-[4-[(4-methylphenyl)methoxy]phenyl]benzene
CID 163880943
4-(4-chlorophenyl)-2,6-difluoroaniline
CID 123806482
1,3-difluoro-2-isothiocyanatobenzene
CID 4031601
1,3-difluoro-5-[4-[2-[2-fluoro-4-[(E)-prop-1-enyl]phenyl]ethynyl]phenyl]-2-isothiocyanatobenzene
CID 171752426
4-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)phenyl]ethynyl]-3-ethylphenol
CID 165392345
1,3-difluoro-5-[4-[4-(4-hexylphenyl)-2-methylphenyl]phenyl]-2-isothiocyanatobenzene
CID 126611194
1-[2-[4-(4-chlorophenyl)phenyl]ethynyl]-2-fluoro-4-methylbenzene;1,3-difluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]-2-isothiocyanatobenzene;1,3-difluoro-2-isothiocyanato-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene;2-fluoro-1-[2-[4-(4-fluorophenyl)phenyl]ethynyl]-4-methylbenzene;2-fluoro-4-methyl-1-[4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenyl]benzene
CID 158888323
3-chloro-1,2-difluoro-4-isothiocyanatobenzene
CID 19890696
1,3-difluoro-5-isothiocyanato-2-(4-phenylphenyl)benzene;ruthenium(1+)
CID 163272912
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-(4-methylphenyl)benzene
CID 118873732
1-chloro-4-(4-chlorophenyl)benzene;ruthenium
CID 159976594
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene (CID 18521125) is 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The canonical SMILES for 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene is Fc1cc(-c2ccc(-c3ccc(Cl)cc3)cc2)cc(F)c1N=C=S.
What is the InChIKey of 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
The InChIKey is MOCHPURQIRHIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF2NS/c20-16-7-5-13(6-8-16)12-1-3-14(4-2-12)15-9-17(21)19(23-11-24)18(22)10-15/h1-10H.
What are the key properties of 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene?
5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene has a molecular weight of 357.81 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)phenyl]-1,3-difluoro-2-isothiocyanatobenzene is sourced from PubChem (CID 18521125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).