methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate

C16H15ClFNO2 — CID 43684447

IUPACmethyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClFNO2/c1-10(11-3-6-13(17)7-4-11)19-15-9-12(16(20)21-2)5-8-14(15)18/h3-10,19H,1-2H3
InChIKeyUKZSIVRDXBGQEN-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.44
Rot. Bonds4

About methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate

methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate (PubChem CID 43684447) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
PubChem CID43684447
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClFNO2/c1-10(11-3-6-13(17)7-4-11)19-15-9-12(16(20)21-2)5-8-14(15)18/h3-10,19H,1-2H3
InChIKeyUKZSIVRDXBGQEN-UHFFFAOYSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-fluoro-3-(1-pyridin-3-ylethylamino)benzoate
CID 43684479
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
4-fluoro-3-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43728187
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-4-fluorobenzamide
CID 43700812
methyl 4-fluoro-3-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993515
methyl 3-[[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetyl]amino]-4-methylbenzoate
CID 9334588
4-fluoro-3-[1-(4-methylsulfanylphenyl)ethylamino]benzamide
CID 43701049
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate (CID 43684447) is methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(C)c2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate?
The InChIKey is UKZSIVRDXBGQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-10(11-3-6-13(17)7-4-11)19-15-9-12(16(20)21-2)5-8-14(15)18/h3-10,19H,1-2H3.
What are the key properties of methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate?
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate has a molecular weight of 307.75 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate is sourced from PubChem (CID 43684447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).