N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide

C12H13F3N2O — CID 169466076

IUPACN-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H13F3N2O/c1-8(18)17-6-2-3-9-7-10(12(13,14)15)4-5-11(9)16/h2-5,7H,6,16H2,1H3,(H,17,18)
InChIKeyKDNBSQGEHOLXRY-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.44
Rot. Bonds3

About N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide

N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide (PubChem CID 169466076) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
PubChem CID169466076
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC NameN-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
SMILESCC(=O)NCC=Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H13F3N2O/c1-8(18)17-6-2-3-9-7-10(12(13,14)15)4-5-11(9)16/h2-5,7H,6,16H2,1H3,(H,17,18)
InChIKeyKDNBSQGEHOLXRY-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465937
N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169465950
2-(3-acetamidoprop-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 169466370
N-[3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466074
N-[3-[3-amino-4-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466078
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)aniline
CID 169464113
4-[2-amino-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477172
3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
CID 169455779
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
CID 170496362
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
N-[3-(2-amino-4-bromophenyl)prop-2-enyl]acetamide
CID 169466523

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide?
The IUPAC name of N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide (CID 169466076) is N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide?
The canonical SMILES for N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide is CC(=O)NCC=Cc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide?
The InChIKey is KDNBSQGEHOLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-8(18)17-6-2-3-9-7-10(12(13,14)15)4-5-11(9)16/h2-5,7H,6,16H2,1H3,(H,17,18).
What are the key properties of N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide?
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide has a molecular weight of 258.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide is sourced from PubChem (CID 169466076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).