4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline

C13H19ClF2N2 — CID 114853665

IUPAC4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)CC(F)F
InChIInChI=1S/C13H19ClF2N2/c1-3-6-17-8-10-7-11(14)4-5-12(10)18(2)9-13(15)16/h4-5,7,13,17H,3,6,8-9H2,1-2H3
InChIKeyAALVSOVSIXWKTE-UHFFFAOYSA-N
MW276.76 g/mol
LogP3.54
Rot. Bonds7

About 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline

4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline (PubChem CID 114853665) has the molecular formula C13H19ClF2N2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
PubChem CID114853665
Molecular FormulaC13H19ClF2N2
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Name4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline
SMILESCCCNCc1cc(Cl)ccc1N(C)CC(F)F
InChIInChI=1S/C13H19ClF2N2/c1-3-6-17-8-10-7-11(14)4-5-12(10)18(2)9-13(15)16/h4-5,7,13,17H,3,6,8-9H2,1-2H3
InChIKeyAALVSOVSIXWKTE-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]ethanol
CID 114848634
3-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,2-dimethylpropanamide
CID 106916871
2-(bromomethyl)-4-chloro-N-(2,2-difluoroethyl)-N-methylaniline
CID 107085166
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
4-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-(propylaminomethyl)aniline
CID 114851509
2-[4-chloro-N-methyl-2-(propylaminomethyl)anilino]-N,N-dimethylacetamide
CID 114848185
4-fluoro-N-methyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 43313970
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
4-chloro-2-(ethylaminomethyl)-N-methyl-N-propylaniline
CID 114848022
N'-[4-chloro-2-(propylaminomethyl)phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995199
4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114850532
4-chloro-N-cyclopropyl-N-(2-methylpropyl)-2-(propylaminomethyl)aniline
CID 114849913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline?
The IUPAC name of 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline (CID 114853665) is 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline?
The canonical SMILES for 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline is CCCNCc1cc(Cl)ccc1N(C)CC(F)F.
What is the InChIKey of 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline?
The InChIKey is AALVSOVSIXWKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClF2N2/c1-3-6-17-8-10-7-11(14)4-5-12(10)18(2)9-13(15)16/h4-5,7,13,17H,3,6,8-9H2,1-2H3.
What are the key properties of 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline?
4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline has a molecular weight of 276.76 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-difluoroethyl)-N-methyl-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114853665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).