3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide

C13H17F3N2O — CID 109012916

IUPAC3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C)CNCCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O/c1-8(2)7-17-6-5-11(19)18-10-4-3-9(14)12(15)13(10)16/h3-4,8,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyHKQZRSZGXMJHNF-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.68
Rot. Bonds6

About 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide

3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 109012916) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID109012916
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C)CNCCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3N2O/c1-8(2)7-17-6-5-11(19)18-10-4-3-9(14)12(15)13(10)16/h3-4,8,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyHKQZRSZGXMJHNF-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
CID 109012899
N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828
2,2-dimethyl-N-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]propanamide
CID 18155036
2-amino-4-methyl-N-(2,3,4-trifluorophenyl)pentanamide
CID 24697513
3-(cyclopentylamino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109013773
3-(3-methylanilino)-N-(2,3,4-trifluorophenyl)propanamide
CID 109034329
5-bromo-N-(2,3,4-trifluorophenyl)pentanamide
CID 103601724
N'-(1-phenylethyl)-N-(2,3,4-trifluorophenyl)propanediamide
CID 108946029
3-(2-methylpropylamino)-N-(2-propan-2-yloxyphenyl)propanamide
CID 109012857
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771
2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propan-2-ylamino]acetic acid
CID 60839471

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide (CID 109012916) is 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide is CC(C)CNCCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is HKQZRSZGXMJHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)7-17-6-5-11(19)18-10-4-3-9(14)12(15)13(10)16/h3-4,8,17H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide?
3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 274.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 109012916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).