2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide

C13H16F3N3O2 — CID 61259468

IUPAC2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C13H16F3N3O2/c1-19(12(21)10(17)6-11(18)20)7-8-2-4-9(5-3-8)13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H2,18,20)
InChIKeySSXQJSAPEOMVCW-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.87
Rot. Bonds5

About 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide

2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide (PubChem CID 61259468) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide
PubChem CID61259468
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C13H16F3N3O2/c1-19(12(21)10(17)6-11(18)20)7-8-2-4-9(5-3-8)13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H2,18,20)
InChIKeySSXQJSAPEOMVCW-UHFFFAOYSA-N
XLogP0.87
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-methyl-N-(pyridin-4-ylmethyl)butanediamide
CID 54928061
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanediamide
CID 60938031
(2S,3S)-2-amino-N,3-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 61259824
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanediamide
CID 60937652
(2R)-2-amino-N-[(4-tert-butylphenyl)methyl]-N-methylpentanamide
CID 103793940
2-amino-N-[(4-tert-butylphenyl)methyl]-N,4-dimethylpentanamide
CID 60936758
2-amino-N-methyl-N-(pyridin-3-ylmethyl)butanediamide
CID 54928060
(2S)-2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 94330881
2-(carbamoylamino)-N-methyl-4-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55330628
ethyl N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 60636161
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide?
The IUPAC name of 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide (CID 61259468) is 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide.
What is the SMILES notation for 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide?
The canonical SMILES for 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide?
The InChIKey is SSXQJSAPEOMVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-19(12(21)10(17)6-11(18)20)7-8-2-4-9(5-3-8)13(14,15)16/h2-5,10H,6-7,17H2,1H3,(H2,18,20).
What are the key properties of 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide?
2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide has a molecular weight of 303.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanediamide is sourced from PubChem (CID 61259468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).