4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid

C16H17F6NO2 — CID 89124105

IUPAC4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid
SMILESCC(C)CC(F)(F)CC(/N=C(\c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H17F6NO2/c1-9(2)7-15(18,19)8-12(14(24)25)23-13(16(20,21)22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,24,25)/b23-13+
InChIKeyLSUCASRCGKSINW-YDZHTSKRSA-N
MW369.31 g/mol
LogP4.70
Rot. Bonds7

About 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid

4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid (PubChem CID 89124105) has the molecular formula C16H17F6NO2 and a molecular weight of 369.31 g/mol. Its IUPAC name is 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid.

Molecular Properties

Compound Name4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid
PubChem CID89124105
Molecular FormulaC16H17F6NO2
Molecular Weight369.31 g/mol
Exact Mass369.12
IUPAC Name4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid
SMILESCC(C)CC(F)(F)CC(/N=C(\c1ccc(F)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C16H17F6NO2/c1-9(2)7-15(18,19)8-12(14(24)25)23-13(16(20,21)22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,24,25)/b23-13+
InChIKeyLSUCASRCGKSINW-YDZHTSKRSA-N
XLogP4.70
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2H-azirine-2-carboxylic acid
CID 168273643
Ethyl 2-[(diphenylmethylidene)amino]-5,5,6,6,7,7,8,8,8-nonafluorooctanoate
CID 14369844
methyl (Z)-12-[(4-fluorophenyl)methylideneamino]octadec-9-enoate
CID 118714913
methyl (2R,3R)-5-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 139182424
Methyl 3-((diphenylmethylene)amino)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 164888057
Methyl 4-((diphenylmethylene)amino)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecanoate
CID 164888124
5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 410819
methyl (2S)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 11816888
(2S)-3-(4-fluorophenyl)-2-isocyanatopropanoic acid
CID 20649435
3-(4-Fluorophenyl)-2-isocyanatopropanoic acid
CID 22001975
6-(4-Fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),3,6,13-tetraene-5-carboxylic acid
CID 57095999
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]pentanoate
CID 58599711

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid?
The IUPAC name of 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid (CID 89124105) is 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid.
What is the SMILES notation for 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid?
The canonical SMILES for 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid is CC(C)CC(F)(F)CC(/N=C(\c1ccc(F)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid?
The InChIKey is LSUCASRCGKSINW-YDZHTSKRSA-N. The full InChI is InChI=1S/C16H17F6NO2/c1-9(2)7-15(18,19)8-12(14(24)25)23-13(16(20,21)22)10-3-5-11(17)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,24,25)/b23-13+.
What are the key properties of 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid?
4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid has a molecular weight of 369.31 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-6-methyl-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethylidene]amino]heptanoic acid is sourced from PubChem (CID 89124105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).