3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline

C18H13F2IN2S — CID 22287495

IUPAC3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc(Nc3ccccc3I)c(F)c2)c(F)c1
InChIInChI=1S/C18H13F2IN2S/c19-13-10-12(24-18-8-5-11(22)9-14(18)20)6-7-16(13)23-17-4-2-1-3-15(17)21/h1-10,23H,22H2
InChIKeyLTWMFMVKFFTVGS-UHFFFAOYSA-N
MW454.28 g/mol
LogP6.05
Rot. Bonds4

About 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline

3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline (PubChem CID 22287495) has the molecular formula C18H13F2IN2S and a molecular weight of 454.28 g/mol. Its IUPAC name is 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline.

Molecular Properties

Compound Name3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline
PubChem CID22287495
Molecular FormulaC18H13F2IN2S
Molecular Weight454.28 g/mol
Exact Mass453.98
IUPAC Name3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline
SMILESNc1ccc(Sc2ccc(Nc3ccccc3I)c(F)c2)c(F)c1
InChIInChI=1S/C18H13F2IN2S/c19-13-10-12(24-18-8-5-11(22)9-14(18)20)6-7-16(13)23-17-4-2-1-3-15(17)21/h1-10,23H,22H2
InChIKeyLTWMFMVKFFTVGS-UHFFFAOYSA-N
XLogP6.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.28
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067265
1-N-(2,4-difluorophenyl)-2-iodobenzene-1,4-diamine
CID 66094766
1-N-(2-iodophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402341
2-fluoro-1-N-(2-iodophenyl)-5-methoxybenzene-1,4-diamine
CID 107258709
4-(3,4-dimethylphenyl)sulfanyl-3-fluoroaniline
CID 28972791
4-(4-amino-2-fluorophenyl)sulfanylphenol
CID 91879702
2-fluoro-1-N-(4-iodophenyl)benzene-1,4-diamine
CID 29067094
4-bromo-5-fluoro-1-N-(2-iodophenyl)benzene-1,2-diamine
CID 66109712
4-(difluoromethoxy)-5-fluoro-2-N-(2-iodophenyl)benzene-1,2-diamine
CID 63592922
4-fluoro-N-(2-fluorophenyl)-2-iodoaniline
CID 152736255
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
5-amino-2-(3,4-difluorophenyl)sulfanylbenzenesulfonamide
CID 78985067

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline?
The IUPAC name of 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline (CID 22287495) is 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline.
What is the SMILES notation for 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline?
The canonical SMILES for 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline is Nc1ccc(Sc2ccc(Nc3ccccc3I)c(F)c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline?
The InChIKey is LTWMFMVKFFTVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2IN2S/c19-13-10-12(24-18-8-5-11(22)9-14(18)20)6-7-16(13)23-17-4-2-1-3-15(17)21/h1-10,23H,22H2.
What are the key properties of 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline?
3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline has a molecular weight of 454.28 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-fluoro-4-(2-iodoanilino)phenyl]sulfanylaniline is sourced from PubChem (CID 22287495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).