1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine

C17H17Cl2FN2 — CID 134202789

IUPAC1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine
SMILESCC(C)=C(Cl)N(C)c1cc(N)c(F)c(-c2ccccc2Cl)c1
InChIInChI=1S/C17H17Cl2FN2/c1-10(2)17(19)22(3)11-8-13(16(20)15(21)9-11)12-6-4-5-7-14(12)18/h4-9H,21H2,1-3H3
InChIKeyFNWLRNIDBAGLMW-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.65
Rot. Bonds3

About 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine

1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine (PubChem CID 134202789) has the molecular formula C17H17Cl2FN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine
PubChem CID134202789
Molecular FormulaC17H17Cl2FN2
Molecular Weight339.24 g/mol
Exact Mass338.08
IUPAC Name1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine
SMILESCC(C)=C(Cl)N(C)c1cc(N)c(F)c(-c2ccccc2Cl)c1
InChIInChI=1S/C17H17Cl2FN2/c1-10(2)17(19)22(3)11-8-13(16(20)15(21)9-11)12-6-4-5-7-14(12)18/h4-9H,21H2,1-3H3
InChIKeyFNWLRNIDBAGLMW-UHFFFAOYSA-N
XLogP5.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.24
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine (CID 134202789) is 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine is CC(C)=C(Cl)N(C)c1cc(N)c(F)c(-c2ccccc2Cl)c1.
What is the InChIKey of 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine?
The InChIKey is FNWLRNIDBAGLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN2/c1-10(2)17(19)22(3)11-8-13(16(20)15(21)9-11)12-6-4-5-7-14(12)18/h4-9H,21H2,1-3H3.
What are the key properties of 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine?
1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine has a molecular weight of 339.24 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-chloro-2-methylprop-1-enyl)-5-(2-chlorophenyl)-4-fluoro-1-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 134202789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).