3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide

C16H21F3N2O2 — CID 60565767

IUPAC3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
SMILESCc1ccc(NC(=O)CNC(=O)CC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-10-5-6-11(7-12(10)16(17,18)19)21-14(23)9-20-13(22)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyUJQZRXDPPGYVDH-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.50
Rot. Bonds4

About 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide

3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide (PubChem CID 60565767) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
PubChem CID60565767
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide
SMILESCc1ccc(NC(=O)CNC(=O)CC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C16H21F3N2O2/c1-10-5-6-11(7-12(10)16(17,18)19)21-14(23)9-20-13(22)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyUJQZRXDPPGYVDH-UHFFFAOYSA-N
XLogP3.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]butanamide
CID 60565839
N-[4-chloro-3-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide
CID 803107
3,3-dimethyl-N-[2-oxo-2-[4-(propanoylamino)anilino]ethyl]butanamide
CID 51091817
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876
2-acetamido-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 60559581
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
N-[2-[3-(butanoylamino)anilino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 86829882
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
N-butyl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60703977
N-[2-(5-amino-2-methylanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 120569254

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide (CID 60565767) is 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide is Cc1ccc(NC(=O)CNC(=O)CC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide?
The InChIKey is UJQZRXDPPGYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-10-5-6-11(7-12(10)16(17,18)19)21-14(23)9-20-13(22)8-15(2,3)4/h5-7H,8-9H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide?
3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide has a molecular weight of 330.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-[4-methyl-3-(trifluoromethyl)anilino]-2-oxoethyl]butanamide is sourced from PubChem (CID 60565767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).