N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide

C12H12F3NO2 — CID 166408095

IUPACN-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-3-11(17)16-8(2)9-4-6-10(7-5-9)18-12(13,14)15/h3-8H,1H2,2H3,(H,16,17)/t8-/m0/s1
InChIKeyCZOTUEBOEGXOQE-QMMMGPOBSA-N
MW259.23 g/mol
LogP2.95
Rot. Bonds4

About N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide

N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide (PubChem CID 166408095) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
PubChem CID166408095
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC NameN-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO2/c1-3-11(17)16-8(2)9-4-6-10(7-5-9)18-12(13,14)15/h3-8H,1H2,2H3,(H,16,17)/t8-/m0/s1
InChIKeyCZOTUEBOEGXOQE-QMMMGPOBSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidine-4-carboxamide
CID 161315130
N-[(1S)-1-(3,5-difluorophenyl)ethyl]prop-2-enamide
CID 167781770
2-(4-methoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 42957035
2-(4-ethoxyphenoxy)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 46547803
4-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]butanoic acid
CID 122011640
N-[(1S)-1-naphthalen-2-ylethyl]prop-2-enamide
CID 101382734
N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
N,N-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propanamide
CID 43573888
2-methyl-3-[methyl-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011647
2,4-dimethoxy-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46423703

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide (CID 166408095) is N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide?
The InChIKey is CZOTUEBOEGXOQE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-3-11(17)16-8(2)9-4-6-10(7-5-9)18-12(13,14)15/h3-8H,1H2,2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide?
N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide has a molecular weight of 259.23 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 166408095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).