2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate

C18H15F3NO2- — CID 151669077

IUPAC2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate
SMILESC=CCC(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H16F3NO2/c1-2-3-16(17(23)24)22-15-10-6-13(7-11-15)12-4-8-14(9-5-12)18(19,20)21/h2,4-11,16,22H,1,3H2,(H,23,24)/p-1
InChIKeyQYDMDEYZLSLQCK-UHFFFAOYSA-M
MW334.32 g/mol
LogP3.48
Rot. Bonds6

About 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate

2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate (PubChem CID 151669077) has the molecular formula C18H15F3NO2- and a molecular weight of 334.32 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate
PubChem CID151669077
Molecular FormulaC18H15F3NO2-
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate
SMILESC=CCC(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)[O-]
InChIInChI=1S/C18H16F3NO2/c1-2-3-16(17(23)24)22-15-10-6-13(7-11-15)12-4-8-14(9-5-12)18(19,20)21/h2,4-11,16,22H,1,3H2,(H,23,24)/p-1
InChIKeyQYDMDEYZLSLQCK-UHFFFAOYSA-M
XLogP3.48
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate (CID 151669077) is 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate is C=CCC(Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)[O-].
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate?
The InChIKey is QYDMDEYZLSLQCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16F3NO2/c1-2-3-16(17(23)24)22-15-10-6-13(7-11-15)12-4-8-14(9-5-12)18(19,20)21/h2,4-11,16,22H,1,3H2,(H,23,24)/p-1.
What are the key properties of 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate?
2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate has a molecular weight of 334.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenyl]anilino]pent-4-enoate is sourced from PubChem (CID 151669077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).