ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate

C17H19ClFNO2 — CID 156797704

IUPACethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
SMILESCC.COC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(C)c1N
InChIInChI=1S/C15H13ClFNO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16)7-11(14(8)18)15(19)20-2;1-2/h3-7H,18H2,1-2H3;1-2H3
InChIKeyTYNMUAIDAVNOHD-UHFFFAOYSA-N
MW323.80 g/mol
LogP4.85
Rot. Bonds2

About ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate

ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate (PubChem CID 156797704) has the molecular formula C17H19ClFNO2 and a molecular weight of 323.80 g/mol. Its IUPAC name is ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
PubChem CID156797704
Molecular FormulaC17H19ClFNO2
Molecular Weight323.80 g/mol
Exact Mass323.11
IUPAC Nameethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
SMILESCC.COC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(C)c1N
InChIInChI=1S/C15H13ClFNO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16)7-11(14(8)18)15(19)20-2;1-2/h3-7H,18H2,1-2H3;1-2H3
InChIKeyTYNMUAIDAVNOHD-UHFFFAOYSA-N
XLogP4.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-iodobenzoate
CID 156507358
ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 4-amino-5-chloro-3-ethynyl-2-methylbenzoate
CID 90219871
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
CID 156892243
methyl 2-amino-3-(2-chloro-5-fluoroanilino)benzoate
CID 107531013
methyl 2-amino-4-hydroxy-3-methylbenzoate
CID 131285630
ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 164541577
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
methyl 5-(4-fluorophenyl)-4-methylthiophene-3-carboxylate
CID 114835353
methyl 2-(3,5-dichlorophenyl)-3-fluorobenzoate
CID 134623804

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate?
The IUPAC name of ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate (CID 156797704) is ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate.
What is the SMILES notation for ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate?
The canonical SMILES for ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate is CC.COC(=O)c1cc(Cl)c(-c2ccc(F)cc2)c(C)c1N.
What is the InChIKey of ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate?
The InChIKey is TYNMUAIDAVNOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2.C2H6/c1-8-13(9-3-5-10(17)6-4-9)12(16)7-11(14(8)18)15(19)20-2;1-2/h3-7H,18H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate?
ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate has a molecular weight of 323.80 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate is sourced from PubChem (CID 156797704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).