2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid

C13H18FNO2 — CID 115250170

IUPAC2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
SMILESCc1cc(NCC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)7-15-10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyZHNMUZSOOPBDGN-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.90
Rot. Bonds5

About 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid

2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid (PubChem CID 115250170) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
PubChem CID115250170
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
SMILESCc1cc(NCC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)7-15-10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3,(H,16,17)
InChIKeyZHNMUZSOOPBDGN-UHFFFAOYSA-N
XLogP2.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250409
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
CID 115250206
N'-(4-fluoro-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107442185
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
2-[(3-ethyl-4-methoxyanilino)methyl]-3-methylbutanoic acid
CID 115250189
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942
(Z)-4-(4-fluoro-3-methylanilino)-2-methylbut-2-enoic acid
CID 103249416
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid (CID 115250170) is 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid is Cc1cc(NCC(C(=O)O)C(C)C)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid?
The InChIKey is ZHNMUZSOOPBDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)11(13(16)17)7-15-10-4-5-12(14)9(3)6-10/h4-6,8,11,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid?
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).