methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate

C19H14ClFN2O2 — CID 102058440

IUPACmethyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccc(F)cc2)C1
InChIInChI=1S/C19H14ClFN2O2/c1-25-18(24)15-9-19(10-22,11-2-5-13(21)6-3-11)16-8-12(20)4-7-14(16)17(15)23/h2-8H,9,23H2,1H3
InChIKeyPSIXJOVCWSHVKU-UHFFFAOYSA-N
MW356.78 g/mol
LogP3.54
Rot. Bonds2

About methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate

methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate (PubChem CID 102058440) has the molecular formula C19H14ClFN2O2 and a molecular weight of 356.78 g/mol. Its IUPAC name is methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate
PubChem CID102058440
Molecular FormulaC19H14ClFN2O2
Molecular Weight356.78 g/mol
Exact Mass356.07
IUPAC Namemethyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccc(F)cc2)C1
InChIInChI=1S/C19H14ClFN2O2/c1-25-18(24)15-9-19(10-22,11-2-5-13(21)6-3-11)16-8-12(20)4-7-14(16)17(15)23/h2-8H,9,23H2,1H3
InChIKeyPSIXJOVCWSHVKU-UHFFFAOYSA-N
XLogP3.54
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-amino-6-chloro-4-cyano-4-phenyl-3H-naphthalene-2-carboxylate
CID 102058443
methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate
CID 67882280
methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
CID 3699409
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
CID 629949
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 4-amino-6-(2-amino-5-chloro-3-fluorophenyl)-3,5-dichloropyridine-2-carboxylate
CID 67974861
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
CID 91694225
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 5-(5-chloro-2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 116880373
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 172639789
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate?
The IUPAC name of methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate (CID 102058440) is methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate is COC(=O)C1=C(N)c2ccc(Cl)cc2C(C#N)(c2ccc(F)cc2)C1.
What is the InChIKey of methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate?
The InChIKey is PSIXJOVCWSHVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O2/c1-25-18(24)15-9-19(10-22,11-2-5-13(21)6-3-11)16-8-12(20)4-7-14(16)17(15)23/h2-8H,9,23H2,1H3.
What are the key properties of methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate?
methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate has a molecular weight of 356.78 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-6-chloro-4-cyano-4-(4-fluorophenyl)-3H-naphthalene-2-carboxylate is sourced from PubChem (CID 102058440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).