methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate

C14H15F3N2O3 — CID 67745054

IUPACmethyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate
SMILESCCC(=CC(=O)NC(=O)OC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-8,18H,3H2,1-2H3,(H,19,20,21)
InChIKeySVHANROASWJVII-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.29
Rot. Bonds4

About methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate

methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate (PubChem CID 67745054) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate
PubChem CID67745054
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate
SMILESCCC(=CC(=O)NC(=O)OC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-8,18H,3H2,1-2H3,(H,19,20,21)
InChIKeySVHANROASWJVII-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate?
The IUPAC name of methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate (CID 67745054) is methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate is CCC(=CC(=O)NC(=O)OC)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate?
The InChIKey is SVHANROASWJVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-3-10(8-12(20)19-13(21)22-2)18-11-6-4-9(5-7-11)14(15,16)17/h4-8,18H,3H2,1-2H3,(H,19,20,21).
What are the key properties of methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate?
methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate has a molecular weight of 316.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(trifluoromethyl)anilino]pent-2-enoyl]carbamate is sourced from PubChem (CID 67745054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).