ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate

C16H16ClF3N4O2 — CID 145441196

IUPACethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C(/N)C(F)(F)F)N(N)Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H16ClF3N4O2/c1-2-26-15(25)13(14(21)16(18,19)20)24(22)8-9-3-4-12-10(5-9)6-11(17)7-23-12/h3-7H,2,8,21-22H2,1H3/b14-13-
InChIKeyMDWFFDUDDNWOFH-YPKPFQOOSA-N
MW388.78 g/mol
LogP2.86
Rot. Bonds5

About ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate (PubChem CID 145441196) has the molecular formula C16H16ClF3N4O2 and a molecular weight of 388.78 g/mol. Its IUPAC name is ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate
PubChem CID145441196
Molecular FormulaC16H16ClF3N4O2
Molecular Weight388.78 g/mol
Exact Mass388.09
IUPAC Nameethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(=C(/N)C(F)(F)F)N(N)Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H16ClF3N4O2/c1-2-26-15(25)13(14(21)16(18,19)20)24(22)8-9-3-4-12-10(5-9)6-11(17)7-23-12/h3-7H,2,8,21-22H2,1H3/b14-13-
InChIKeyMDWFFDUDDNWOFH-YPKPFQOOSA-N
XLogP2.86
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-[2-[2-(3-chloroquinolin-6-yl)acetyl]hydrazinyl]-2-oxoacetate
CID 145441118
2-(3-chloroquinolin-6-yl)acetohydrazide
CID 134178519
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
3-chloro-6-[[4-(1-ethoxyethenyl)-5-(trifluoromethyl)-3H-pyrrol-2-yl]methyl]quinoline
CID 134178818
sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
CID 157136664
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]-4-methyl-1,2,4-triazole-3-carboxylate;methane;hydrochloride
CID 159298863
1-[(3-chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid;ethane
CID 145441016
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
5-[(3-chloroquinolin-6-yl)methyl]-1H-imidazole-2-carboxamide
CID 135354689
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
CID 145002031

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate (CID 145441196) is ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C(=C(/N)C(F)(F)F)N(N)Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate?
The InChIKey is MDWFFDUDDNWOFH-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2/c1-2-26-15(25)13(14(21)16(18,19)20)24(22)8-9-3-4-12-10(5-9)6-11(17)7-23-12/h3-7H,2,8,21-22H2,1H3/b14-13-.
What are the key properties of ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate has a molecular weight of 388.78 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-2-[amino-[(3-chloroquinolin-6-yl)methyl]amino]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 145441196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).