[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate

C18H10F8N2O2 — CID 2804137

IUPAC[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate
SMILESNC(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=NOC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H10F8N2O2/c19-12-2-1-3-13(20)15(12)16(29)30-28-14(27)5-4-9-6-10(17(21,22)23)8-11(7-9)18(24,25)26/h1-8H,(H2,27,28)
InChIKeyWUFYRKZPKXRHCD-UHFFFAOYSA-N
MW438.27 g/mol
LogP5.14
Rot. Bonds4

About [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate

[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate (PubChem CID 2804137) has the molecular formula C18H10F8N2O2 and a molecular weight of 438.27 g/mol. Its IUPAC name is [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate
PubChem CID2804137
Molecular FormulaC18H10F8N2O2
Molecular Weight438.27 g/mol
Exact Mass438.06
IUPAC Name[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate
SMILESNC(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=NOC(=O)c1c(F)cccc1F
InChIInChI=1S/C18H10F8N2O2/c19-12-2-1-3-13(20)15(12)16(29)30-28-14(27)5-4-9-6-10(17(21,22)23)8-11(7-9)18(24,25)26/h1-8H,(H2,27,28)
InChIKeyWUFYRKZPKXRHCD-UHFFFAOYSA-N
XLogP5.14
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5338744
CID 5338744
CID 5338763
CID 5338763
CID 9587369
CID 9587369
CID 5716154
CID 5716154
CID 9584565
CID 9584565
CID 2841869
CID 2841869
CID 2740466
CID 2740466
CID 5338710
CID 5338710
CID 5714486
CID 5714486
CID 5720824
CID 5720824
CID 24886637
CID 24886637
CID 135053268
CID 135053268

Frequently Asked Questions

What is the IUPAC name of [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate?
The IUPAC name of [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate (CID 2804137) is [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate.
What is the SMILES notation for [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate?
The canonical SMILES for [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate is NC(C=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=NOC(=O)c1c(F)cccc1F.
What is the InChIKey of [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate?
The InChIKey is WUFYRKZPKXRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F8N2O2/c19-12-2-1-3-13(20)15(12)16(29)30-28-14(27)5-4-9-6-10(17(21,22)23)8-11(7-9)18(24,25)26/h1-8H,(H2,27,28).
What are the key properties of [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate?
[[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate has a molecular weight of 438.27 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enylidene]amino] 2,6-difluorobenzoate is sourced from PubChem (CID 2804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).