3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide

C10H9F3N2O2 — CID 169482579

IUPAC3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)17-7-2-3-8(14)6(5-7)1-4-9(15)16/h1-5H,14H2,(H2,15,16)
InChIKeyUSBCMKLMGZRMHW-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.67
Rot. Bonds3

About 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide

3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 169482579) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID169482579
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)17-7-2-3-8(14)6(5-7)1-4-9(15)16/h1-5H,14H2,(H2,15,16)
InChIKeyUSBCMKLMGZRMHW-UHFFFAOYSA-N
XLogP1.67
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535
3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
2-(cyclopropylidenemethyl)-4-(trifluoromethoxy)aniline
CID 89386220
3-(2-amino-5-methylphenyl)prop-2-enamide
CID 169481556
(E)-3-(2-amino-5-bromophenyl)prop-2-enamide
CID 129410638
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide (CID 169482579) is 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide is NC(=O)C=Cc1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is USBCMKLMGZRMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)17-7-2-3-8(14)6(5-7)1-4-9(15)16/h1-5H,14H2,(H2,15,16).
What are the key properties of 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide?
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 246.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 169482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).