2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline

C24H21Cl4FN2 — CID 158120640

IUPAC2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline
SMILESCC(=C(Cl)Cl)c1ccccc1N.CC(=C(Cl)Cl)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C15H12Cl2FN.C9H9Cl2N/c1-10(15(16)17)13-4-2-3-5-14(13)19-12-8-6-11(18)7-9-12;1-6(9(10)11)7-4-2-3-5-8(7)12/h2-9,19H,1H3;2-5H,12H2,1H3
InChIKeyFROHURYTBGHIFB-UHFFFAOYSA-N
MW498.26 g/mol
LogP9.17
Rot. Bonds4

About 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline

2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline (PubChem CID 158120640) has the molecular formula C24H21Cl4FN2 and a molecular weight of 498.26 g/mol. Its IUPAC name is 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline
PubChem CID158120640
Molecular FormulaC24H21Cl4FN2
Molecular Weight498.26 g/mol
Exact Mass496.04
IUPAC Name2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline
SMILESCC(=C(Cl)Cl)c1ccccc1N.CC(=C(Cl)Cl)c1ccccc1Nc1ccc(F)cc1
InChIInChI=1S/C15H12Cl2FN.C9H9Cl2N/c1-10(15(16)17)13-4-2-3-5-14(13)19-12-8-6-11(18)7-9-12;1-6(9(10)11)7-4-2-3-5-8(7)12/h2-9,19H,1H3;2-5H,12H2,1H3
InChIKeyFROHURYTBGHIFB-UHFFFAOYSA-N
XLogP9.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,1-dichloroprop-1-en-2-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 11617162
2-(4-fluoroanilino)phenol
CID 82537401
2-(2,2-dibromoethenyl)-N-(4-fluorophenyl)aniline
CID 11675116
N-[(4-acetamidophenyl)methyl]-2-(4-fluoroanilino)benzamide
CID 18153818
[2-(dimethylamino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 18074805
1-[4-(2-aminoanilino)phenyl]ethanone
CID 82287828
[2-oxo-2-(propylamino)ethyl] 2-(4-fluoroanilino)benzoate
CID 2611926
2-N-(4-fluorophenyl)-4,5-dimethylbenzene-1,2-diamine
CID 114281220
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-fluoroanilino)benzamide
CID 18110401
2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
CID 25051400
[4-(2-aminoanilino)phenyl]-(2-chlorophenyl)methanone
CID 18358121
3-N-(4-fluorophenyl)-1H-pyrrole-3,4-diamine
CID 174888018

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline?
The IUPAC name of 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline (CID 158120640) is 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline?
The canonical SMILES for 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline is CC(=C(Cl)Cl)c1ccccc1N.CC(=C(Cl)Cl)c1ccccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline?
The InChIKey is FROHURYTBGHIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN.C9H9Cl2N/c1-10(15(16)17)13-4-2-3-5-14(13)19-12-8-6-11(18)7-9-12;1-6(9(10)11)7-4-2-3-5-8(7)12/h2-9,19H,1H3;2-5H,12H2,1H3.
What are the key properties of 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline?
2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline has a molecular weight of 498.26 g/mol, XLogP of 9.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dichloroprop-1-en-2-yl)aniline;2-(1,1-dichloroprop-1-en-2-yl)-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 158120640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).