2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid

C16H18F4N2O3 — CID 68878653

IUPAC2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
SMILESO=C(NCCCCCC=C(F)C(=O)O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F4N2O3/c17-13(14(23)24)5-3-1-2-4-10-21-15(25)22-12-8-6-11(7-9-12)16(18,19)20/h5-9H,1-4,10H2,(H,23,24)(H2,21,22,25)
InChIKeyQUKOQWBQAYVVQF-UHFFFAOYSA-N
MW362.32 g/mol
LogP4.33
Rot. Bonds8

About 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid

2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid (PubChem CID 68878653) has the molecular formula C16H18F4N2O3 and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
PubChem CID68878653
Molecular FormulaC16H18F4N2O3
Molecular Weight362.32 g/mol
Exact Mass362.13
IUPAC Name2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
SMILESO=C(NCCCCCC=C(F)C(=O)O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F4N2O3/c17-13(14(23)24)5-3-1-2-4-10-21-15(25)22-12-8-6-11(7-9-12)16(18,19)20/h5-9H,1-4,10H2,(H,23,24)(H2,21,22,25)
InChIKeyQUKOQWBQAYVVQF-UHFFFAOYSA-N
XLogP4.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
(E)-2-fluoro-8-[(4-fluorophenyl)carbamoylamino]oct-2-enamide
CID 68876188
1-(4-cyanobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63297615
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
CID 143831258
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
1-(3-hydrazinyl-3-oxopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 67816843
1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
N-[3-[(4-tert-butylphenyl)carbamoylamino]propyl]formamide
CID 108884840
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108889995

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid?
The IUPAC name of 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid (CID 68878653) is 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid.
What is the SMILES notation for 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid?
The canonical SMILES for 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid is O=C(NCCCCCC=C(F)C(=O)O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid?
The InChIKey is QUKOQWBQAYVVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O3/c17-13(14(23)24)5-3-1-2-4-10-21-15(25)22-12-8-6-11(7-9-12)16(18,19)20/h5-9H,1-4,10H2,(H,23,24)(H2,21,22,25).
What are the key properties of 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid?
2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid has a molecular weight of 362.32 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid is sourced from PubChem (CID 68878653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).