3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid

C12H16FNO2 — CID 79397954

IUPAC3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
SMILESCc1cc(NC(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-7-6-10(4-5-11(7)13)14-9(3)8(2)12(15)16/h4-6,8-9,14H,1-3H3,(H,15,16)
InChIKeyDJQDEETWZIYUFU-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.66
Rot. Bonds4

About 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid

3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid (PubChem CID 79397954) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
PubChem CID79397954
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
SMILESCc1cc(NC(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO2/c1-7-6-10(4-5-11(7)13)14-9(3)8(2)12(15)16/h4-6,8-9,14H,1-3H3,(H,15,16)
InChIKeyDJQDEETWZIYUFU-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 79390899
2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
3-(2,6-difluoro-3-methylanilino)-2-methylbutanoic acid
CID 82818644
4-fluoro-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115922494
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170
2-(4-fluoro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 55118922
N-(4-fluoro-3-methylphenyl)-2-hydroxypropanamide
CID 115140347
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414571
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)propanamide
CID 62813030
2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
CID 115137256
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid (CID 79397954) is 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid is Cc1cc(NC(C)C(C)C(=O)O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid?
The InChIKey is DJQDEETWZIYUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7-6-10(4-5-11(7)13)14-9(3)8(2)12(15)16/h4-6,8-9,14H,1-3H3,(H,15,16).
What are the key properties of 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid?
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79397954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).