2-[3-(trifluoromethoxy)anilino]non-8-enoic acid

C16H20F3NO3 — CID 66915365

IUPAC2-[3-(trifluoromethoxy)anilino]non-8-enoic acid
SMILESC=CCCCCCC(Nc1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-14(15(21)22)20-12-8-7-9-13(11-12)23-16(17,18)19/h2,7-9,11,14,20H,1,3-6,10H2,(H,21,22)
InChIKeyOQUSTHFHUAOJNQ-UHFFFAOYSA-N
MW331.33 g/mol
LogP4.59
Rot. Bonds10

About 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid

2-[3-(trifluoromethoxy)anilino]non-8-enoic acid (PubChem CID 66915365) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)anilino]non-8-enoic acid
PubChem CID66915365
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-[3-(trifluoromethoxy)anilino]non-8-enoic acid
SMILESC=CCCCCCC(Nc1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-14(15(21)22)20-12-8-7-9-13(11-12)23-16(17,18)19/h2,7-9,11,14,20H,1,3-6,10H2,(H,21,22)
InChIKeyOQUSTHFHUAOJNQ-UHFFFAOYSA-N
XLogP4.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoroanilino)non-8-enoic acid
CID 66915540
(2S)-2-(4-fluoro-3-methylanilino)non-8-enoic acid
CID 58176629
(2S)-2-(3-fluoro-5-methylanilino)non-8-enoic acid
CID 58176953
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403
5-oxo-5-[3-(trifluoromethoxy)anilino]pentanoic acid
CID 43420046
methyl 2-(3,5-difluoroanilino)non-8-enoate
CID 66915358
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
1-[3-(difluoromethoxy)phenyl]oct-7-en-1-ol
CID 107012185
N-ethyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586058
N-propan-2-yl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586045
(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107838256
N-methyl-2-[3-(trifluoromethoxy)anilino]acetamide
CID 28586079

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid?
The IUPAC name of 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid (CID 66915365) is 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid.
What is the SMILES notation for 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid?
The canonical SMILES for 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid is C=CCCCCCC(Nc1cccc(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid?
The InChIKey is OQUSTHFHUAOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-2-3-4-5-6-10-14(15(21)22)20-12-8-7-9-13(11-12)23-16(17,18)19/h2,7-9,11,14,20H,1,3-6,10H2,(H,21,22).
What are the key properties of 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid?
2-[3-(trifluoromethoxy)anilino]non-8-enoic acid has a molecular weight of 331.33 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)anilino]non-8-enoic acid is sourced from PubChem (CID 66915365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).