2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid

C14H19F3N2O4 — CID 146921339

IUPAC2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C1CCC(/N=C(/C(=CN)C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O4/c1-2-23-13(22)8-3-5-9(6-4-8)19-11(14(15,16)17)10(7-18)12(20)21/h7-9H,2-6,18H2,1H3,(H,20,21)/b10-7?,19-11-
InChIKeyJWHLVMILIZVNGD-OKKRTJNESA-N
MW336.31 g/mol
LogP2.04
Rot. Bonds5

About 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid

2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid (PubChem CID 146921339) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
PubChem CID146921339
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid
SMILESCCOC(=O)C1CCC(/N=C(/C(=CN)C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N2O4/c1-2-23-13(22)8-3-5-9(6-4-8)19-11(14(15,16)17)10(7-18)12(20)21/h7-9H,2-6,18H2,1H3,(H,20,21)/b10-7?,19-11-
InChIKeyJWHLVMILIZVNGD-OKKRTJNESA-N
XLogP2.04
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
cis-ethyl (1R,3S)-3-aminocyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 86717536
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
4-[[4-amino-3-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]cyclohexane-1-carboxylic acid
CID 162569876
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
ethyl 4-(difluoromethyl)cyclohexane-1-carboxylate
CID 59569173
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 4-(2-aminoethyl)cyclohexane-1-carboxylate;hydrochloride
CID 170913628

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid (CID 146921339) is 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid is CCOC(=O)C1CCC(/N=C(/C(=CN)C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid?
The InChIKey is JWHLVMILIZVNGD-OKKRTJNESA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-2-23-13(22)8-3-5-9(6-4-8)19-11(14(15,16)17)10(7-18)12(20)21/h7-9H,2-6,18H2,1H3,(H,20,21)/b10-7?,19-11-.
What are the key properties of 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid?
2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid has a molecular weight of 336.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(4-ethoxycarbonylcyclohexyl)imino-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 146921339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).