3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline

C21H19Cl2F4N — CID 134441450

IUPAC3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
SMILESC=C(Nc1cc(Cl)c(C)c(CC(F)(F)F)c1)C1C(c2ccc(F)cc2)C1(C)Cl
InChIInChI=1S/C21H19Cl2F4N/c1-11-14(10-21(25,26)27)8-16(9-17(11)22)28-12(2)18-19(20(18,3)23)13-4-6-15(24)7-5-13/h4-9,18-19,28H,2,10H2,1,3H3
InChIKeyMPQAQTNUNZNLBZ-UHFFFAOYSA-N
MW432.29 g/mol
LogP7.23
Rot. Bonds5

About 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline

3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline (PubChem CID 134441450) has the molecular formula C21H19Cl2F4N and a molecular weight of 432.29 g/mol. Its IUPAC name is 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
PubChem CID134441450
Molecular FormulaC21H19Cl2F4N
Molecular Weight432.29 g/mol
Exact Mass431.08
IUPAC Name3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
SMILESC=C(Nc1cc(Cl)c(C)c(CC(F)(F)F)c1)C1C(c2ccc(F)cc2)C1(C)Cl
InChIInChI=1S/C21H19Cl2F4N/c1-11-14(10-21(25,26)27)8-16(9-17(11)22)28-12(2)18-19(20(18,3)23)13-4-6-15(24)7-5-13/h4-9,18-19,28H,2,10H2,1,3H3
InChIKeyMPQAQTNUNZNLBZ-UHFFFAOYSA-N
XLogP7.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.29
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(3-amino-4-fluorophenyl)-2-chloro-2-methylcyclopropyl]ethenyl]-4-chloro-3-methyl-5-[1-(2,2,2-trifluoroethylamino)ethenyl]aniline
CID 134441472
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-3,4-dimethylaniline
CID 134441588
3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
CID 138653566
4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline
CID 138653564
N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
CID 138652957
N-[1-[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropyl]ethenyl]-3-[1-(2,4-difluoroanilino)ethenyl]-4-fluoro-5-methylaniline
CID 134441797
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-3-[1-(2-methylprop-2-enylamino)ethenyl]aniline
CID 134441608
2-chloro-N-[3-[(cyclopropanecarbonylamino)methyl]-4-fluorophenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 167282103
3-but-1-en-2-yl-N-[1-[2,2-dichloro-3-(4-fluorophenyl)cyclopropyl]ethenyl]-2,4-difluoroaniline
CID 134441428
2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 138652583
2-chloro-3-(3,5-dichloro-4-methylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 138653395
2-chloro-5-[[2,2-dichloro-3-(4-fluoro-3-methylphenyl)cyclopropanecarbonyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 122632736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline (CID 134441450) is 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline is C=C(Nc1cc(Cl)c(C)c(CC(F)(F)F)c1)C1C(c2ccc(F)cc2)C1(C)Cl.
What is the InChIKey of 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline?
The InChIKey is MPQAQTNUNZNLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F4N/c1-11-14(10-21(25,26)27)8-16(9-17(11)22)28-12(2)18-19(20(18,3)23)13-4-6-15(24)7-5-13/h4-9,18-19,28H,2,10H2,1,3H3.
What are the key properties of 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline?
3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline has a molecular weight of 432.29 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 134441450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).