ethyl 2-(3-fluoroanilino)-2-methylpentanoate

C14H20FNO2 — CID 54890603

IUPACethyl 2-(3-fluoroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C14H20FNO2/c1-4-9-14(3,13(17)18-5-2)16-12-8-6-7-11(15)10-12/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyBQXFATOIVDOKGR-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.36
Rot. Bonds6

About ethyl 2-(3-fluoroanilino)-2-methylpentanoate

ethyl 2-(3-fluoroanilino)-2-methylpentanoate (PubChem CID 54890603) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is ethyl 2-(3-fluoroanilino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoroanilino)-2-methylpentanoate
PubChem CID54890603
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Nameethyl 2-(3-fluoroanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1cccc(F)c1)C(=O)OCC
InChIInChI=1S/C14H20FNO2/c1-4-9-14(3,13(17)18-5-2)16-12-8-6-7-11(15)10-12/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyBQXFATOIVDOKGR-UHFFFAOYSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60994033
ethyl 2-methyl-2-(4-methylanilino)pentanoate
CID 54889848
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl 2-anilino-2-methylheptanoate
CID 80558019
ethyl (2R)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanoate
CID 10587890
ethyl 2-(3-methylanilino)-2-propylpentanoate
CID 63525337
2-(3-fluoroanilino)-4-methoxy-2,4-dimethylpentanamide
CID 54892277
2-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-2-methylpentanoic acid
CID 43619579
ethyl 2-(3-methoxyanilino)-2,5-dimethylhexanoate
CID 60992871
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
ethyl 4-(3-fluorophenoxy)-2-methyl-2-(methylamino)pentanoate
CID 64706858
ethyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-(3-fluoroanilino)propanoate
CID 4151094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoroanilino)-2-methylpentanoate?
The IUPAC name of ethyl 2-(3-fluoroanilino)-2-methylpentanoate (CID 54890603) is ethyl 2-(3-fluoroanilino)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-(3-fluoroanilino)-2-methylpentanoate?
The canonical SMILES for ethyl 2-(3-fluoroanilino)-2-methylpentanoate is CCCC(C)(Nc1cccc(F)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-fluoroanilino)-2-methylpentanoate?
The InChIKey is BQXFATOIVDOKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-9-14(3,13(17)18-5-2)16-12-8-6-7-11(15)10-12/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-(3-fluoroanilino)-2-methylpentanoate?
ethyl 2-(3-fluoroanilino)-2-methylpentanoate has a molecular weight of 253.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoroanilino)-2-methylpentanoate is sourced from PubChem (CID 54890603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).