2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid

C18H20FNO2 — CID 162236677

IUPAC2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccc1)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO2/c1-3-16(18(21)22)17(13-7-5-4-6-8-13)20(2)15-11-9-14(19)10-12-15/h4-12,16-17H,3H2,1-2H3,(H,21,22)
InChIKeyZWDOXBBRBPZMSY-UHFFFAOYSA-N
MW301.36 g/mol
LogP4.11
Rot. Bonds6

About 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid

2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid (PubChem CID 162236677) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid
PubChem CID162236677
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccc1)N(C)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO2/c1-3-16(18(21)22)17(13-7-5-4-6-8-13)20(2)15-11-9-14(19)10-12-15/h4-12,16-17H,3H2,1-2H3,(H,21,22)
InChIKeyZWDOXBBRBPZMSY-UHFFFAOYSA-N
XLogP4.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid?
The IUPAC name of 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid (CID 162236677) is 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid.
What is the SMILES notation for 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid?
The canonical SMILES for 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid is CCC(C(=O)O)C(c1ccccc1)N(C)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid?
The InChIKey is ZWDOXBBRBPZMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-3-16(18(21)22)17(13-7-5-4-6-8-13)20(2)15-11-9-14(19)10-12-15/h4-12,16-17H,3H2,1-2H3,(H,21,22).
What are the key properties of 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid?
2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-N-methylanilino)-phenylmethyl]butanoic acid is sourced from PubChem (CID 162236677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).