2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide

C12H17F2N3O — CID 63734078

IUPAC2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2N3O/c1-16(2)11(18)7-17(3)10-5-4-8(15)6-9(10)12(13)14/h4-6,12H,7,15H2,1-3H3
InChIKeyOPTXMGBTUIZFPA-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide

2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide (PubChem CID 63734078) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide
PubChem CID63734078
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)c1ccc(N)cc1C(F)F
InChIInChI=1S/C12H17F2N3O/c1-16(2)11(18)7-17(3)10-5-4-8(15)6-9(10)12(13)14/h4-6,12H,7,15H2,1-3H3
InChIKeyOPTXMGBTUIZFPA-UHFFFAOYSA-N
XLogP1.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-cyano-N-methylanilino)-N,N-dimethylacetamide
CID 61296548
1-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]cyclopentan-1-ol
CID 114947310
2-(difluoromethyl)-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 55229461
1-N-[(2-bromophenyl)methyl]-2-(difluoromethyl)-1-N-methylbenzene-1,4-diamine
CID 63735129
2-(difluoromethyl)-1-N,1-N-dipropylbenzene-1,4-diamine
CID 63749183
2-(difluoromethyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)benzene-1,4-diamine
CID 79476283
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
CID 63735656
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63734774
2-[4-amino-2-(difluoromethyl)-N-propan-2-ylanilino]ethanol
CID 63735480
2-(4-amino-N,2-dimethylanilino)acetic acid
CID 62253488
2-(2-amino-5-chloro-N-methylanilino)-N,N-dimethylacetamide
CID 115468609
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide (CID 63734078) is 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)c1ccc(N)cc1C(F)F.
What is the InChIKey of 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide?
The InChIKey is OPTXMGBTUIZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-16(2)11(18)7-17(3)10-5-4-8(15)6-9(10)12(13)14/h4-6,12H,7,15H2,1-3H3.
What are the key properties of 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide?
2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide has a molecular weight of 257.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(difluoromethyl)-N-methylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 63734078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).