2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide

C16H17ClFN3O — CID 109008699

IUPAC2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H17ClFN3O/c1-21(2)13-6-3-11(4-7-13)20-16(22)10-19-12-5-8-15(18)14(17)9-12/h3-9,19H,10H2,1-2H3,(H,20,22)
InChIKeyDKSBLEDDOVFLDY-UHFFFAOYSA-N
MW321.78 g/mol
LogP3.60
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide

2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 109008699) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID109008699
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
SMILESCN(C)c1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H17ClFN3O/c1-21(2)13-6-3-11(4-7-13)20-16(22)10-19-12-5-8-15(18)14(17)9-12/h3-9,19H,10H2,1-2H3,(H,20,22)
InChIKeyDKSBLEDDOVFLDY-UHFFFAOYSA-N
XLogP3.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038822
2-(3-chloroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008440
3-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 31418295
3-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]-N,N-dimethylbenzamide
CID 29454051
2-(3-chloro-4-fluoroanilino)-N-(4-cyanophenyl)acetamide
CID 9099605
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 8865374
2-(4-chloro-3-fluoroanilino)-N-(4-chlorophenyl)acetamide
CID 47313465
2-(4-acetylanilino)-N-(3-chloro-4-fluorophenyl)acetamide
CID 9079945
2-(3-chloro-4-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 9099614
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
2-(3-chloro-4-fluoroanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26508347

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide (CID 109008699) is 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CNc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is DKSBLEDDOVFLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-21(2)13-6-3-11(4-7-13)20-16(22)10-19-12-5-8-15(18)14(17)9-12/h3-9,19H,10H2,1-2H3,(H,20,22).
What are the key properties of 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide?
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 321.78 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 109008699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).