ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate

C17H18FNO2 — CID 62121438

IUPACethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc(F)c(C)c2)c1
InChIInChI=1S/C17H18FNO2/c1-3-21-17(20)14-5-4-6-15(10-14)19-11-13-7-8-16(18)12(2)9-13/h4-10,19H,3,11H2,1-2H3
InChIKeyUDPTXVWYZNQHAR-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.92
Rot. Bonds5

About ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate

ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate (PubChem CID 62121438) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
PubChem CID62121438
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccc(F)c(C)c2)c1
InChIInChI=1S/C17H18FNO2/c1-3-21-17(20)14-5-4-6-15(10-14)19-11-13-7-8-16(18)12(2)9-13/h4-10,19H,3,11H2,1-2H3
InChIKeyUDPTXVWYZNQHAR-UHFFFAOYSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
(2S)-N-[3-[(4-fluoro-3-methylphenyl)methylamino]phenyl]-2-methoxypropanamide
CID 129379570
N-[3-[(4-fluoro-3-methylphenyl)methylamino]phenyl]-2-methoxypropanamide
CID 126803969
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
ethyl 3-acetamidobenzoate
CID 700589
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate (CID 62121438) is ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2ccc(F)c(C)c2)c1.
What is the InChIKey of ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate?
The InChIKey is UDPTXVWYZNQHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-3-21-17(20)14-5-4-6-15(10-14)19-11-13-7-8-16(18)12(2)9-13/h4-10,19H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate?
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate has a molecular weight of 287.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate is sourced from PubChem (CID 62121438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).