(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid

C16H16F3NO2 — CID 143379307

IUPAC(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid
SMILESC=C/C=C(NC1=CC=CCC(C(F)(F)F)=C1)\C(=C/C)C(=O)O
InChIInChI=1S/C16H16F3NO2/c1-3-7-14(13(4-2)15(21)22)20-12-9-6-5-8-11(10-12)16(17,18)19/h3-7,9-10,20H,1,8H2,2H3,(H,21,22)/b13-4+,14-7+
InChIKeyIEZJIIQQHMPSMV-NFTOMYTGSA-N
MW311.30 g/mol
LogP4.01
Rot. Bonds5

About (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid

(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid (PubChem CID 143379307) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid
PubChem CID143379307
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid
SMILESC=C/C=C(NC1=CC=CCC(C(F)(F)F)=C1)\C(=C/C)C(=O)O
InChIInChI=1S/C16H16F3NO2/c1-3-7-14(13(4-2)15(21)22)20-12-9-6-5-8-11(10-12)16(17,18)19/h3-7,9-10,20H,1,8H2,2H3,(H,21,22)/b13-4+,14-7+
InChIKeyIEZJIIQQHMPSMV-NFTOMYTGSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid?
The IUPAC name of (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid (CID 143379307) is (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid.
What is the SMILES notation for (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid?
The canonical SMILES for (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid is C=C/C=C(NC1=CC=CCC(C(F)(F)F)=C1)\C(=C/C)C(=O)O.
What is the InChIKey of (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid?
The InChIKey is IEZJIIQQHMPSMV-NFTOMYTGSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-3-7-14(13(4-2)15(21)22)20-12-9-6-5-8-11(10-12)16(17,18)19/h3-7,9-10,20H,1,8H2,2H3,(H,21,22)/b13-4+,14-7+.
What are the key properties of (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid?
(2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid has a molecular weight of 311.30 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-3-[[6-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]amino]hexa-3,5-dienoic acid is sourced from PubChem (CID 143379307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).