3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid

C14H20FNO2 — CID 82319342

IUPAC3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-5-12(15)7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyDLSRKXNMXQMFJY-UHFFFAOYSA-N
MW253.32 g/mol
LogP3.01
Rot. Bonds6

About 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid

3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid (PubChem CID 82319342) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
PubChem CID82319342
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
SMILESCC(C)CN(CC(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-5-12(15)7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeyDLSRKXNMXQMFJY-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[2,5-difluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid
CID 82319387
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[2,5-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319216
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
3-(N-ethyl-3-methylsulfanylanilino)-2-methylpropanoic acid
CID 82318912
3-[2,4-difluoro-N-(3-methylbutyl)anilino]-2-methylpropanoic acid
CID 82319217
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid (CID 82319342) is 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid is CC(C)CN(CC(C)C(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
The InChIKey is DLSRKXNMXQMFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10(2)8-16(9-11(3)14(17)18)13-6-4-5-12(15)7-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid?
3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-N-(2-methylpropyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 82319342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).