4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline

C29H28Cl4FN — CID 138653468

IUPAC4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline
SMILESC=C(Nc1ccc(Cl)c(-c2ccc(CCC(C)(C)F)cc2)c1)C1C(c2cc(C)cc(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C29H28Cl4FN/c1-17-13-21(15-22(30)14-17)27-26(29(27,32)33)18(2)35-23-9-10-25(31)24(16-23)20-7-5-19(6-8-20)11-12-28(3,4)34/h5-10,13-16,26-27,35H,2,11-12H2,1,3-4H3
InChIKeyCYEFJALTQXSRRF-UHFFFAOYSA-N
MW551.36 g/mol
LogP10.16
Rot. Bonds8

About 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline

4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline (PubChem CID 138653468) has the molecular formula C29H28Cl4FN and a molecular weight of 551.36 g/mol. Its IUPAC name is 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline
PubChem CID138653468
Molecular FormulaC29H28Cl4FN
Molecular Weight551.36 g/mol
Exact Mass549.10
IUPAC Name4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline
SMILESC=C(Nc1ccc(Cl)c(-c2ccc(CCC(C)(C)F)cc2)c1)C1C(c2cc(C)cc(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C29H28Cl4FN/c1-17-13-21(15-22(30)14-17)27-26(29(27,32)33)18(2)35-23-9-10-25(31)24(16-23)20-7-5-19(6-8-20)11-12-28(3,4)34/h5-10,13-16,26-27,35H,2,11-12H2,1,3-4H3
InChIKeyCYEFJALTQXSRRF-UHFFFAOYSA-N
XLogP10.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.36
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline?
The IUPAC name of 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline (CID 138653468) is 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline.
What is the SMILES notation for 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline?
The canonical SMILES for 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline is C=C(Nc1ccc(Cl)c(-c2ccc(CCC(C)(C)F)cc2)c1)C1C(c2cc(C)cc(Cl)c2)C1(Cl)Cl.
What is the InChIKey of 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline?
The InChIKey is CYEFJALTQXSRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl4FN/c1-17-13-21(15-22(30)14-17)27-26(29(27,32)33)18(2)35-23-9-10-25(31)24(16-23)20-7-5-19(6-8-20)11-12-28(3,4)34/h5-10,13-16,26-27,35H,2,11-12H2,1,3-4H3.
What are the key properties of 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline?
4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline has a molecular weight of 551.36 g/mol, XLogP of 10.16, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[2,2-dichloro-3-(3-chloro-5-methylphenyl)cyclopropyl]ethenyl]-3-[4-(3-fluoro-3-methylbutyl)phenyl]aniline is sourced from PubChem (CID 138653468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).