N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline

C28H28Cl2F2N2 — CID 138652915

IUPACN-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline
SMILESC=C(Nc1ccc(C)cc1F)c1cc(NC(=C)C(c2ccc(C)c(F)c2)C(C)(Cl)Cl)ccc1C
InChIInChI=1S/C28H28Cl2F2N2/c1-16-7-12-26(25(32)13-16)34-19(4)23-15-22(11-9-17(23)2)33-20(5)27(28(6,29)30)21-10-8-18(3)24(31)14-21/h7-15,27,33-34H,4-5H2,1-3,6H3
InChIKeyTVDKBXFJELLFSC-UHFFFAOYSA-N
MW501.45 g/mol
LogP8.88
Rot. Bonds8

About N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline

N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline (PubChem CID 138652915) has the molecular formula C28H28Cl2F2N2 and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline
PubChem CID138652915
Molecular FormulaC28H28Cl2F2N2
Molecular Weight501.45 g/mol
Exact Mass500.16
IUPAC NameN-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline
SMILESC=C(Nc1ccc(C)cc1F)c1cc(NC(=C)C(c2ccc(C)c(F)c2)C(C)(Cl)Cl)ccc1C
InChIInChI=1S/C28H28Cl2F2N2/c1-16-7-12-26(25(32)13-16)34-19(4)23-15-22(11-9-17(23)2)33-20(5)27(28(6,29)30)21-10-8-18(3)24(31)14-21/h7-15,27,33-34H,4-5H2,1-3,6H3
InChIKeyTVDKBXFJELLFSC-UHFFFAOYSA-N
XLogP8.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 58.88
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

1-N-[1-(2,5-dimethylphenyl)ethenyl]-4-N,2-dimethylbenzene-1,4-diamine
CID 170143684
1-N-[1-(2,5-dimethylphenyl)ethenyl]-2,4-difluoro-3-N-methylbenzene-1,3-diamine
CID 166842219
ethene;2-fluoro-1,4-dimethylbenzene;2-methylpropan-2-ol
CID 145318169
4-[(2,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189869
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-[1-(2,4-dimethylanilino)ethenyl]-4-methylphenol
CID 138652655
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
2-fluoro-1,4-dimethylbenzene;hydrochloride
CID 143804441
2-fluoro-1,4-dimethylbenzene;methane
CID 157153921
[4-[1-(2-chloro-5-methylphenyl)ethenylamino]-3-methylphenyl]cyanamide
CID 138653560
1-(3-chloro-4-fluorophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364990

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline?
The IUPAC name of N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline (CID 138652915) is N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline.
What is the SMILES notation for N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline?
The canonical SMILES for N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline is C=C(Nc1ccc(C)cc1F)c1cc(NC(=C)C(c2ccc(C)c(F)c2)C(C)(Cl)Cl)ccc1C.
What is the InChIKey of N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline?
The InChIKey is TVDKBXFJELLFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2F2N2/c1-16-7-12-26(25(32)13-16)34-19(4)23-15-22(11-9-17(23)2)33-20(5)27(28(6,29)30)21-10-8-18(3)24(31)14-21/h7-15,27,33-34H,4-5H2,1-3,6H3.
What are the key properties of N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline?
N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline has a molecular weight of 501.45 g/mol, XLogP of 8.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[4,4-dichloro-3-(3-fluoro-4-methylphenyl)pent-1-en-2-yl]amino]-2-methylphenyl]ethenyl]-2-fluoro-4-methylaniline is sourced from PubChem (CID 138652915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).