3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline

C21H18Cl2F3N — CID 134441428

IUPAC3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline
SMILESC=C(CC)c1c(F)ccc(NC(=C)C2C(c3ccc(F)cc3)C2(Cl)Cl)c1F
InChIInChI=1S/C21H18Cl2F3N/c1-4-11(2)17-15(25)9-10-16(20(17)26)27-12(3)18-19(21(18,22)23)13-5-7-14(24)8-6-13/h5-10,18-19,27H,2-4H2,1H3
InChIKeyFMCRKNNPBFAWOL-UHFFFAOYSA-N
MW412.28 g/mol
LogP7.04
Rot. Bonds6

About 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline

3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline (PubChem CID 134441428) has the molecular formula C21H18Cl2F3N and a molecular weight of 412.28 g/mol. Its IUPAC name is 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline
PubChem CID134441428
Molecular FormulaC21H18Cl2F3N
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Name3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline
SMILESC=C(CC)c1c(F)ccc(NC(=C)C2C(c3ccc(F)cc3)C2(Cl)Cl)c1F
InChIInChI=1S/C21H18Cl2F3N/c1-4-11(2)17-15(25)9-10-16(20(17)26)27-12(3)18-19(21(18,22)23)13-5-7-14(24)8-6-13/h5-10,18-19,27H,2-4H2,1H3
InChIKeyFMCRKNNPBFAWOL-UHFFFAOYSA-N
XLogP7.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
CID 134441797
6-chloro-3-[[(3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,4-difluorophenyl)-2-fluorobenzamide
CID 134418681
3-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2,6-difluoro-N-(2-fluoroethyl)benzamide
CID 134418337
2,6-dichloro-3-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 134418257
2-chloro-5-[[2,2-dichloro-3-(4-fluorophenyl)cyclopropanecarbonyl]amino]-N-[3-[(2,2-difluoroacetyl)amino]-2,4-difluorophenyl]benzamide
CID 134417776
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[2,2-dichloro-3-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 134418271
3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
CID 134441450
N-[3-[[(1R,3R)-2,2-dichloro-3-(3,4,5-trichlorophenyl)cyclopropanecarbonyl]amino]-2,6-difluorophenyl]-2,4-difluorobenzamide
CID 165144836
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618900
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 138652504
N-[1-[2,2-dichloro-3-(3-chlorophenyl)cyclopropyl]ethenyl]-4-fluoro-3-[1-(N-methylanilino)ethenyl]aniline
CID 138652572
N-(3-amino-2,4-difluorophenyl)-2,6-dichloro-3-[[2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 138703038

Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline?
The IUPAC name of 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline (CID 134441428) is 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline.
What is the SMILES notation for 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline?
The canonical SMILES for 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline is C=C(CC)c1c(F)ccc(NC(=C)C2C(c3ccc(F)cc3)C2(Cl)Cl)c1F.
What is the InChIKey of 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline?
The InChIKey is FMCRKNNPBFAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N/c1-4-11(2)17-15(25)9-10-16(20(17)26)27-12(3)18-19(21(18,22)23)13-5-7-14(24)8-6-13/h5-10,18-19,27H,2-4H2,1H3.
What are the key properties of 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline?
3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline has a molecular weight of 412.28 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline is sourced from PubChem (CID 134441428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).