methyl 2-(4-fluoroanilino)-4-phenylbutanoate

C17H18FNO2 — CID 62881970

IUPACmethyl 2-(4-fluoroanilino)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)16(12-7-13-5-3-2-4-6-13)19-15-10-8-14(18)9-11-15/h2-6,8-11,16,19H,7,12H2,1H3
InChIKeyHJGSOPZMESXZDV-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.41
Rot. Bonds6

About methyl 2-(4-fluoroanilino)-4-phenylbutanoate

methyl 2-(4-fluoroanilino)-4-phenylbutanoate (PubChem CID 62881970) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 2-(4-fluoroanilino)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluoroanilino)-4-phenylbutanoate
PubChem CID62881970
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 2-(4-fluoroanilino)-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c1-21-17(20)16(12-7-13-5-3-2-4-6-13)19-15-10-8-14(18)9-11-15/h2-6,8-11,16,19H,7,12H2,1H3
InChIKeyHJGSOPZMESXZDV-UHFFFAOYSA-N
XLogP3.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-fluoroanilino)hexanoate
CID 61353749
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 2-anilinopentanoate
CID 60992581
methyl 3-anilino-2-methylidene-5-phenylpentanoate
CID 132560939
2-N-(4-fluorophenyl)-4-phenylbutane-1,2-diamine
CID 65377491
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-anilinobutanoate
CID 51891380
2-(3-fluoroanilino)-4-phenylbutanoic acid
CID 62880426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoroanilino)-4-phenylbutanoate?
The IUPAC name of methyl 2-(4-fluoroanilino)-4-phenylbutanoate (CID 62881970) is methyl 2-(4-fluoroanilino)-4-phenylbutanoate.
What is the SMILES notation for methyl 2-(4-fluoroanilino)-4-phenylbutanoate?
The canonical SMILES for methyl 2-(4-fluoroanilino)-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)Nc1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluoroanilino)-4-phenylbutanoate?
The InChIKey is HJGSOPZMESXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17(20)16(12-7-13-5-3-2-4-6-13)19-15-10-8-14(18)9-11-15/h2-6,8-11,16,19H,7,12H2,1H3.
What are the key properties of methyl 2-(4-fluoroanilino)-4-phenylbutanoate?
methyl 2-(4-fluoroanilino)-4-phenylbutanoate has a molecular weight of 287.33 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoroanilino)-4-phenylbutanoate is sourced from PubChem (CID 62881970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).