(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid

C16H15F4NO2 — CID 70810376

IUPAC(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid
SMILESCC1=Nc2cc(F)cc(C(F)(F)F)c2/C1=C\CCCCC(=O)O
InChIInChI=1S/C16H15F4NO2/c1-9-11(5-3-2-4-6-14(22)23)15-12(16(18,19)20)7-10(17)8-13(15)21-9/h5,7-8H,2-4,6H2,1H3,(H,22,23)/b11-5-
InChIKeyQCIBKIWAQWWUFM-WZUFQYTHSA-N
MW329.29 g/mol
LogP4.98
Rot. Bonds5

About (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid

(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid (PubChem CID 70810376) has the molecular formula C16H15F4NO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid.

Molecular Properties

Compound Name(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid
PubChem CID70810376
Molecular FormulaC16H15F4NO2
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid
SMILESCC1=Nc2cc(F)cc(C(F)(F)F)c2/C1=C\CCCCC(=O)O
InChIInChI=1S/C16H15F4NO2/c1-9-11(5-3-2-4-6-14(22)23)15-12(16(18,19)20)7-10(17)8-13(15)21-9/h5,7-8H,2-4,6H2,1H3,(H,22,23)/b11-5-
InChIKeyQCIBKIWAQWWUFM-WZUFQYTHSA-N
XLogP4.98
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid?
The IUPAC name of (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid (CID 70810376) is (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid.
What is the SMILES notation for (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid?
The canonical SMILES for (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid is CC1=Nc2cc(F)cc(C(F)(F)F)c2/C1=C\CCCCC(=O)O.
What is the InChIKey of (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid?
The InChIKey is QCIBKIWAQWWUFM-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H15F4NO2/c1-9-11(5-3-2-4-6-14(22)23)15-12(16(18,19)20)7-10(17)8-13(15)21-9/h5,7-8H,2-4,6H2,1H3,(H,22,23)/b11-5-.
What are the key properties of (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid?
(6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid has a molecular weight of 329.29 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[6-fluoro-2-methyl-4-(trifluoromethyl)indol-3-ylidene]hexanoic acid is sourced from PubChem (CID 70810376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).