N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide

C14H18ClF2NO — CID 107490945

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)N(CCCl)CC(F)F)c1
InChIInChI=1S/C14H18ClF2NO/c1-11-3-2-4-12(9-11)5-6-14(19)18(8-7-15)10-13(16)17/h2-4,9,13H,5-8,10H2,1H3
InChIKeyBAGUUBJCVJOWFG-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.26
Rot. Bonds7

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide (PubChem CID 107490945) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide
PubChem CID107490945
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)N(CCCl)CC(F)F)c1
InChIInChI=1S/C14H18ClF2NO/c1-11-3-2-4-12(9-11)5-6-14(19)18(8-7-15)10-13(16)17/h2-4,9,13H,5-8,10H2,1H3
InChIKeyBAGUUBJCVJOWFG-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119190391
N,N-diethyl-3-(3-methylphenyl)propanamide
CID 60701900
N,N-bis(2-methoxyethyl)-3-(3-methylphenyl)propanamide
CID 86913071
N-(3-amino-3-sulfanylidenepropyl)-3-(3-methylphenyl)-N-(2-methylpropyl)propanamide
CID 62367429
N-(2-aminoethyl)-3-(3-methylphenyl)-N-propylpropanamide
CID 62367401
N-methyl-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 78844007
ethyl 2-[3-(3-methylphenyl)propanoyl-propylamino]acetate
CID 61073689
N-(2-hydroxyethyl)-3-(3-methylphenyl)-N-pentan-3-ylpropanamide
CID 62367281
2-(3-chlorophenyl)-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)acetamide
CID 107483052
N-(2-cyanoethyl)-3-(3-methylphenyl)-N-propan-2-ylpropanamide
CID 62367088
N-(2-chlorocyclohexyl)-N-methyl-3-(3-methylphenyl)propanamide
CID 102638215
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-fluorobenzamide
CID 107491097

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide (CID 107490945) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)N(CCCl)CC(F)F)c1.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide?
The InChIKey is BAGUUBJCVJOWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c1-11-3-2-4-12(9-11)5-6-14(19)18(8-7-15)10-13(16)17/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide has a molecular weight of 289.75 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 107490945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).