methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate

C14H20FNO2 — CID 79621537

IUPACmethyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
SMILESCCN(CC(C)(C)C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-5-16(10-14(2,3)13(17)18-4)12-8-6-7-11(15)9-12/h6-9H,5,10H2,1-4H3
InChIKeyXOYOFLUHZPJSJD-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate

methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate (PubChem CID 79621537) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
PubChem CID79621537
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate
SMILESCCN(CC(C)(C)C(=O)OC)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-5-16(10-14(2,3)13(17)18-4)12-8-6-7-11(15)9-12/h6-9H,5,10H2,1-4H3
InChIKeyXOYOFLUHZPJSJD-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyclopropyl-3-(N-ethyl-3-fluoroanilino)-2-(methylamino)propanoate
CID 63909571
3-(N-ethyl-3-fluoroanilino)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64827300
N-ethyl-N-(3-fluorophenyl)-2,2-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 62257454
2-(N-ethyl-3-fluoroanilino)-2-methylpropanoic acid
CID 114999043
2-(N-ethyl-3-fluoroanilino)-N-(4-methylphenyl)acetamide
CID 60517438
hydrazinyl 3-(N-ethyl-3-fluoroanilino)propanoate
CID 66337492
N-(2,2-dimethoxyethyl)-N-ethyl-3-fluoroaniline
CID 66222968
3-(3-fluoro-N-methylanilino)-2,2-dimethylpropanehydrazide
CID 79631069
3-(N-ethylanilino)-2,2-dimethylpropanoyl chloride
CID 82041541
2-(N-ethyl-3-fluoroanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 60516756
N'-ethyl-N'-(3-fluorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 63502026
methyl 2-(ethylamino)-2-(3-fluorophenyl)propanoate
CID 60788040

Frequently Asked Questions

What is the IUPAC name of methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate (CID 79621537) is methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate is CCN(CC(C)(C)C(=O)OC)c1cccc(F)c1.
What is the InChIKey of methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate?
The InChIKey is XOYOFLUHZPJSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-5-16(10-14(2,3)13(17)18-4)12-8-6-7-11(15)9-12/h6-9H,5,10H2,1-4H3.
What are the key properties of methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate?
methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(N-ethyl-3-fluoroanilino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79621537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).