3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid

C12H16FNO2 — CID 83389210

IUPAC3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N(C)C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-8(6-12(15)16)9-4-5-11(14(2)3)10(13)7-9/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeySZAWIXSWIHBJSW-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid

3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid (PubChem CID 83389210) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
PubChem CID83389210
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N(C)C)c(F)c1
InChIInChI=1S/C12H16FNO2/c1-8(6-12(15)16)9-4-5-11(14(2)3)10(13)7-9/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeySZAWIXSWIHBJSW-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-aminoethyl)-2-fluoro-N,N-dimethylaniline
CID 43188895
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
CID 110447449
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-(2,4-difluoro-N-methylanilino)butanoic acid
CID 82115485
3-[4-fluoro-3-(4-hydroxyphenyl)phenyl]butanoic acid
CID 82543299
3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-[4-chloro-3-(2-fluorophenyl)phenyl]butanoic acid
CID 82543264
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
CID 82543129

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid?
The IUPAC name of 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid (CID 83389210) is 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid.
What is the SMILES notation for 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid?
The canonical SMILES for 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid is CC(CC(=O)O)c1ccc(N(C)C)c(F)c1.
What is the InChIKey of 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid?
The InChIKey is SZAWIXSWIHBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-8(6-12(15)16)9-4-5-11(14(2)3)10(13)7-9/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid?
3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid is sourced from PubChem (CID 83389210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).