methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate

C17H14ClF4NO2S — CID 175533578

IUPACmethyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(SC(F)C(F)F)c(Cl)cc1F
InChIInChI=1S/C17H14ClF4NO2S/c1-25-17(24)10-5-3-2-4-9(10)8-23-13-7-14(11(18)6-12(13)19)26-16(22)15(20)21/h2-7,15-16,23H,8H2,1H3
InChIKeyVPNQUCHXWVGWDZ-UHFFFAOYSA-N
MW407.82 g/mol
LogP5.53
Rot. Bonds7

About methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate

methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate (PubChem CID 175533578) has the molecular formula C17H14ClF4NO2S and a molecular weight of 407.82 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
PubChem CID175533578
Molecular FormulaC17H14ClF4NO2S
Molecular Weight407.82 g/mol
Exact Mass407.04
IUPAC Namemethyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNc1cc(SC(F)C(F)F)c(Cl)cc1F
InChIInChI=1S/C17H14ClF4NO2S/c1-25-17(24)10-5-3-2-4-9(10)8-23-13-7-14(11(18)6-12(13)19)26-16(22)15(20)21/h2-7,15-16,23H,8H2,1H3
InChIKeyVPNQUCHXWVGWDZ-UHFFFAOYSA-N
XLogP5.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.82
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
CID 83074169
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 2-[(2-chlorophenyl)methylamino]benzoate
CID 43087858
methyl 2-[(2-bromo-5-fluoroanilino)methyl]benzoate
CID 107632975
methyl 2-[(4-fluoro-3-methylanilino)methyl]benzoate
CID 62810538
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
methyl 2-[(4-chloro-3-cyanoanilino)methyl]benzoate
CID 43781729
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoate
CID 82976123

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The IUPAC name of methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate (CID 175533578) is methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate is COC(=O)c1ccccc1CNc1cc(SC(F)C(F)F)c(Cl)cc1F.
What is the InChIKey of methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
The InChIKey is VPNQUCHXWVGWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4NO2S/c1-25-17(24)10-5-3-2-4-9(10)8-23-13-7-14(11(18)6-12(13)19)26-16(22)15(20)21/h2-7,15-16,23H,8H2,1H3.
What are the key properties of methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate?
methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate has a molecular weight of 407.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-2-fluoro-5-(1,2,2-trifluoroethylsulfanyl)anilino]methyl]benzoate is sourced from PubChem (CID 175533578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).