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

C15H22FNO2 — CID 116913163

IUPAC2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1cc(C(C(C(=O)O)C(C)C)N(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-9(2)13(15(18)19)14(17(4)5)11-6-7-12(16)10(3)8-11/h6-9,13-14H,1-5H3,(H,18,19)
InChIKeyYPFYIEQAAKZVLF-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.09
Rot. Bonds5

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

2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid (PubChem CID 116913163) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
PubChem CID116913163
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
SMILESCc1cc(C(C(C(=O)O)C(C)C)N(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-9(2)13(15(18)19)14(17(4)5)11-6-7-12(16)10(3)8-11/h6-9,13-14H,1-5H3,(H,18,19)
InChIKeyYPFYIEQAAKZVLF-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
2-[dimethylamino-(2,5-dimethylphenyl)methyl]-3-methylbutanoic acid
CID 116913158
2-[(3-fluoro-4-methylphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 55245574
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
2-[dimethylamino(1H-pyrrol-3-yl)methyl]-3-methylbutanoic acid
CID 116913167
methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
CID 116960466
dimethylamino-(4-fluoro-3-methylphenyl)methanethiol
CID 116909362
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
CID 82079823
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid (CID 116913163) is 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid is Cc1cc(C(C(C(=O)O)C(C)C)N(C)C)ccc1F.
What is the InChIKey of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid?
The InChIKey is YPFYIEQAAKZVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-9(2)13(15(18)19)14(17(4)5)11-6-7-12(16)10(3)8-11/h6-9,13-14H,1-5H3,(H,18,19).
What are the key properties of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid?
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116913163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).