4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline

C24H23F2NOS — CID 162623276

IUPAC4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline
SMILESNc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C24H23F2NOS/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17,27H2/b23-8-
InChIKeyPWUHIIBWIZBJLC-NYAPKIOYSA-N
MW411.52 g/mol
LogP6.72
Rot. Bonds9

About 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline

4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline (PubChem CID 162623276) has the molecular formula C24H23F2NOS and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline.

Molecular Properties

Compound Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline
PubChem CID162623276
Molecular FormulaC24H23F2NOS
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline
SMILESNc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C24H23F2NOS/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17,27H2/b23-8-
InChIKeyPWUHIIBWIZBJLC-NYAPKIOYSA-N
XLogP6.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(4-phenoxyphenyl)prop-2-enenitrile
CID 44283743
N-[2-phenylmethoxy-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166632544
N-[2-(4-methylphenoxy)-4-(trifluoromethylsulfonyl)phenyl]benzenesulfonamide
CID 166629018
4-(4-Benzyloxy-benzyl)-phenylamine
CID 44292384
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)aniline
CID 162623278
2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
4-[[4-(Trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299438
3-Fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43303859
1-[[5-(4-Aminophenyl)sulfanyl-2-(sulfinatoamino)phenyl]methoxy]-2,4-difluorobenzene
CID 57137069
4,4'-((Thiobis(4,1-phenylene))bis(oxy))bis(3-(trifluoromethyl)aniline)
CID 57215983
1-(2-Amino-5-phenoxyphenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)propan-2-ol
CID 57288416
2-Fluoro-5-[2-(2-fluoro-6-methoxyphenyl)propan-2-ylsulfanyl]aniline
CID 58021952

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline?
The IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline (CID 162623276) is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline.
What is the SMILES notation for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline?
The canonical SMILES for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline is Nc1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline?
The InChIKey is PWUHIIBWIZBJLC-NYAPKIOYSA-N. The full InChI is InChI=1S/C24H23F2NOS/c25-24(26)23(29-22-15-11-20(27)12-16-22)8-4-7-18-9-13-21(14-10-18)28-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17,27H2/b23-8-.
What are the key properties of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline?
4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline has a molecular weight of 411.52 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylaniline is sourced from PubChem (CID 162623276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).