5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline

C18H19Cl2FN2 — CID 126704283

IUPAC5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline
SMILESCC(C)=C(Cl)N(C)Cc1cc(N)c(F)c(-c2ccccc2Cl)c1
InChIInChI=1S/C18H19Cl2FN2/c1-11(2)18(20)23(3)10-12-8-14(17(21)16(22)9-12)13-6-4-5-7-15(13)19/h4-9H,10,22H2,1-3H3
InChIKeyDZFZAVNREXHFHX-UHFFFAOYSA-N
MW353.27 g/mol
LogP5.65
Rot. Bonds4

About 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline

5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline (PubChem CID 126704283) has the molecular formula C18H19Cl2FN2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline.

Molecular Properties

Compound Name5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline
PubChem CID126704283
Molecular FormulaC18H19Cl2FN2
Molecular Weight353.27 g/mol
Exact Mass352.09
IUPAC Name5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline
SMILESCC(C)=C(Cl)N(C)Cc1cc(N)c(F)c(-c2ccccc2Cl)c1
InChIInChI=1S/C18H19Cl2FN2/c1-11(2)18(20)23(3)10-12-8-14(17(21)16(22)9-12)13-6-4-5-7-15(13)19/h4-9H,10,22H2,1-3H3
InChIKeyDZFZAVNREXHFHX-UHFFFAOYSA-N
XLogP5.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
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 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline?
The IUPAC name of 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline (CID 126704283) is 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline.
What is the SMILES notation for 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline?
The canonical SMILES for 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline is CC(C)=C(Cl)N(C)Cc1cc(N)c(F)c(-c2ccccc2Cl)c1.
What is the InChIKey of 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline?
The InChIKey is DZFZAVNREXHFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2/c1-11(2)18(20)23(3)10-12-8-14(17(21)16(22)9-12)13-6-4-5-7-15(13)19/h4-9H,10,22H2,1-3H3.
What are the key properties of 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline?
5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline has a molecular weight of 353.27 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-chloro-2-methylprop-1-enyl)-methylamino]methyl]-3-(2-chlorophenyl)-2-fluoroaniline is sourced from PubChem (CID 126704283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).