3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid

C12H16FNO2 — CID 115112870

IUPAC3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8(12(15)16)6-9-4-5-10(13)11(7-9)14(2)3/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyRCMOOPNFMVWMBJ-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.15
Rot. Bonds4

About 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid

3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid (PubChem CID 115112870) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
PubChem CID115112870
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(F)c(N(C)C)c1)C(=O)O
InChIInChI=1S/C12H16FNO2/c1-8(12(15)16)6-9-4-5-10(13)11(7-9)14(2)3/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyRCMOOPNFMVWMBJ-UHFFFAOYSA-N
XLogP2.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670
[3-(dimethylamino)-4-fluorophenyl]methanol;ethane
CID 144961766
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-[4-(1-fluoroethyl)phenyl]-2-methylpropanoic acid
CID 84677758
1-[4-(dimethylamino)-3-fluorophenyl]propan-2-ol
CID 117287208
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-(3-fluoro-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 70863911
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-(5-ethyl-2-fluorophenyl)-N-methylacetamide
CID 150244406

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid (CID 115112870) is 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid is CC(Cc1ccc(F)c(N(C)C)c1)C(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is RCMOOPNFMVWMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(12(15)16)6-9-4-5-10(13)11(7-9)14(2)3/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid?
3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-4-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 115112870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).