methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate

C15H13ClFNO2 — CID 43087990

IUPACmethyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H13ClFNO2/c1-20-15(19)10-5-7-11(8-6-10)18-9-12-13(16)3-2-4-14(12)17/h2-8,18H,9H2,1H3
InChIKeyTUYYDZAOTUVXTH-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.88
Rot. Bonds4

About methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate

methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate (PubChem CID 43087990) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
PubChem CID43087990
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Namemethyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C15H13ClFNO2/c1-20-15(19)10-5-7-11(8-6-10)18-9-12-13(16)3-2-4-14(12)17/h2-8,18H,9H2,1H3
InChIKeyTUYYDZAOTUVXTH-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
N-[2-chloro-4-[(2-chloro-6-fluorophenyl)methylamino]phenyl]acetamide
CID 43690236
2-chloro-5-[(2-chloro-6-fluorophenyl)methylamino]-N-methylbenzamide
CID 60934687
methyl 4-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 26417367
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
CID 112988576
methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476605
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
methyl 4-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 43920291
3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate (CID 43087990) is methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2c(F)cccc2Cl)cc1.
What is the InChIKey of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate?
The InChIKey is TUYYDZAOTUVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-20-15(19)10-5-7-11(8-6-10)18-9-12-13(16)3-2-4-14(12)17/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate?
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate has a molecular weight of 293.73 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 43087990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).