N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide

C12H13F3N2O — CID 177013336

IUPACN-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
SMILESC=C(C)C(N)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-7(2)10(16)17-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,1,16H2,2H3,(H,17,18)
InChIKeyXVSNXARXJHMBRU-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.30
Rot. Bonds3

About N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide

N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide (PubChem CID 177013336) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
PubChem CID177013336
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide
SMILESC=C(C)C(N)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2O/c1-7(2)10(16)17-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,1,16H2,2H3,(H,17,18)
InChIKeyXVSNXARXJHMBRU-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2,2,2-trichloroethyl)-3-(trifluoromethyl)benzamide
CID 134118431
N-(1-amino-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 65191332
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-but-3-yn-2-yl-3-(trifluoromethyl)benzamide
CID 114389842
N-benzhydryl-3-(trifluoromethyl)benzamide
CID 3549490
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
N-(diformamidomethyl)-3-(trifluoromethyl)benzamide
CID 11087484

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide (CID 177013336) is N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide is C=C(C)C(N)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide?
The InChIKey is XVSNXARXJHMBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-7(2)10(16)17-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-6,10H,1,16H2,2H3,(H,17,18).
What are the key properties of N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide?
N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide has a molecular weight of 258.24 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylprop-2-enyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177013336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).