N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide

C18H11F6NO2 — CID 102255329

IUPACN-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)25-15(26)7-6-11-4-2-1-3-5-11/h1-10H,(H,25,26,27)/b7-6+
InChIKeyRCLMOAGPQVINKS-VOTSOKGWSA-N
MW387.28 g/mol
LogP4.69
Rot. Bonds3

About N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide

N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 102255329) has the molecular formula C18H11F6NO2 and a molecular weight of 387.28 g/mol. Its IUPAC name is N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID102255329
Molecular FormulaC18H11F6NO2
Molecular Weight387.28 g/mol
Exact Mass387.07
IUPAC NameN-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6NO2/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)25-15(26)7-6-11-4-2-1-3-5-11/h1-10H,(H,25,26,27)/b7-6+
InChIKeyRCLMOAGPQVINKS-VOTSOKGWSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide (CID 102255329) is N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide is O=C(/C=C/c1ccccc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is RCLMOAGPQVINKS-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H11F6NO2/c19-17(20,21)13-8-12(9-14(10-13)18(22,23)24)16(27)25-15(26)7-6-11-4-2-1-3-5-11/h1-10H,(H,25,26,27)/b7-6+.
What are the key properties of N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 387.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-phenylprop-2-enoyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 102255329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).