4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline

C27H27Cl2FN2 — CID 138653564

IUPAC4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline
SMILESC=C(Nc1ccc(Cl)c(-c2ccc(NC)c(F)c2)c1)C1C(c2cc(C)cc(C)c2)C1(C)Cl
InChIInChI=1S/C27H27Cl2FN2/c1-15-10-16(2)12-19(11-15)26-25(27(26,4)29)17(3)32-20-7-8-22(28)21(14-20)18-6-9-24(31-5)23(30)13-18/h6-14,25-26,31-32H,3H2,1-2,4-5H3
InChIKeyWIMNAPSMHBJNOI-UHFFFAOYSA-N
MW469.43 g/mol
LogP8.14
Rot. Bonds6

About 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline

4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline (PubChem CID 138653564) has the molecular formula C27H27Cl2FN2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline.

Molecular Properties

Compound Name4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline
PubChem CID138653564
Molecular FormulaC27H27Cl2FN2
Molecular Weight469.43 g/mol
Exact Mass468.15
IUPAC Name4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline
SMILESC=C(Nc1ccc(Cl)c(-c2ccc(NC)c(F)c2)c1)C1C(c2cc(C)cc(C)c2)C1(C)Cl
InChIInChI=1S/C27H27Cl2FN2/c1-15-10-16(2)12-19(11-15)26-25(27(26,4)29)17(3)32-20-7-8-22(28)21(14-20)18-6-9-24(31-5)23(30)13-18/h6-14,25-26,31-32H,3H2,1-2,4-5H3
InChIKeyWIMNAPSMHBJNOI-UHFFFAOYSA-N
XLogP8.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-3,4-dimethylaniline
CID 134441588
N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
CID 138652957
4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline
CID 138653468
3-(4-amino-2-methylphenyl)-N-[1-[2-chloro-3-(4-fluoro-3-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methylaniline
CID 138653566
N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-4-methyl-3-[3-(methylamino)phenyl]aniline
CID 138653517
N-[1-[2-chloro-3-(3-chloro-5-methylphenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-3-[1-(2-methylprop-2-enylamino)ethenyl]aniline
CID 134441608
3-chloro-N-[1-[2-chloro-3-(4-fluorophenyl)-2-methylcyclopropyl]ethenyl]-4-methyl-5-(2,2,2-trifluoroethyl)aniline
CID 134441450
1-N-[1-[3-(3-amino-5-methylphenyl)-2,2-dichlorocyclopropyl]ethenyl]-4-chloro-3-N-[1-(4-ethylphenyl)ethenyl]benzene-1,3-diamine;ethane
CID 165144588
N-[1-[5-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]ethenyl]-6-fluoro-3H-indol-5-amine
CID 138652759
4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-ethenylphenyl)cyclopropyl]ethenyl]-3-methylaniline
CID 138653788
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
2-chloro-N-[3-(2,6-difluorophenyl)-4-methylphenyl]-3-[4-(2-fluoropropan-2-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 138652583

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline?
The IUPAC name of 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline (CID 138653564) is 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline.
What is the SMILES notation for 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline?
The canonical SMILES for 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline is C=C(Nc1ccc(Cl)c(-c2ccc(NC)c(F)c2)c1)C1C(c2cc(C)cc(C)c2)C1(C)Cl.
What is the InChIKey of 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline?
The InChIKey is WIMNAPSMHBJNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2/c1-15-10-16(2)12-19(11-15)26-25(27(26,4)29)17(3)32-20-7-8-22(28)21(14-20)18-6-9-24(31-5)23(30)13-18/h6-14,25-26,31-32H,3H2,1-2,4-5H3.
What are the key properties of 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline?
4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline has a molecular weight of 469.43 g/mol, XLogP of 8.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenylamino]phenyl]-2-fluoro-N-methylaniline is sourced from PubChem (CID 138653564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).