methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate

C17H12F4N2O2 — CID 133449606

IUPACmethyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-25-16(24)11-3-4-14(18)12(7-11)9-23-15-5-2-10(8-22)6-13(15)17(19,20)21/h2-7,23H,9H2,1H3
InChIKeyDPUJEZSWPFEFSK-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.11
Rot. Bonds4

About methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate

methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate (PubChem CID 133449606) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
PubChem CID133449606
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Namemethyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-25-16(24)11-3-4-14(18)12(7-11)9-23-15-5-2-10(8-22)6-13(15)17(19,20)21/h2-7,23H,9H2,1H3
InChIKeyDPUJEZSWPFEFSK-UHFFFAOYSA-N
XLogP4.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449651
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-fluoro-3-methylbenzohydrazide
CID 139012294
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
N'-[4-cyano-2-(trifluoromethyl)phenyl]-4-methoxybenzohydrazide
CID 139012336
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
methyl 3-[[(2-chloro-2,2-difluoroacetyl)amino]methyl]-4-fluorobenzoate
CID 91649732
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate (CID 133449606) is methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2ccc(C#N)cc2C(F)(F)F)c1.
What is the InChIKey of methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate?
The InChIKey is DPUJEZSWPFEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-25-16(24)11-3-4-14(18)12(7-11)9-23-15-5-2-10(8-22)6-13(15)17(19,20)21/h2-7,23H,9H2,1H3.
What are the key properties of methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate?
methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate has a molecular weight of 352.29 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).