4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid

C14H20FNO2 — CID 116908326

IUPAC4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
SMILESCN(C)C(CC(C)(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-14(2,13(17)18)9-12(16(3)4)10-6-5-7-11(15)8-10/h5-8,12H,9H2,1-4H3,(H,17,18)
InChIKeyUIHASIURSQOXCT-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.93
Rot. Bonds5

About 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid

4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid (PubChem CID 116908326) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
PubChem CID116908326
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid
SMILESCN(C)C(CC(C)(C)C(=O)O)c1cccc(F)c1
InChIInChI=1S/C14H20FNO2/c1-14(2,13(17)18)9-12(16(3)4)10-6-5-7-11(15)8-10/h5-8,12H,9H2,1-4H3,(H,17,18)
InChIKeyUIHASIURSQOXCT-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 81369898
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-hydroxy-3-phenylbutanamide
CID 110024409
(1R)-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 7127584
2-chloro-1-(3-fluorophenyl)-N,N-dimethylethanamine
CID 116907486
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438
(2S)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-phenylbutanamide
CID 30526386
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpropanoic acid
CID 79621335
tert-butyl N-[1-(3-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860969
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51186638
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
1-(3-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905619

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid (CID 116908326) is 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid is CN(C)C(CC(C)(C)C(=O)O)c1cccc(F)c1.
What is the InChIKey of 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid?
The InChIKey is UIHASIURSQOXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,13(17)18)9-12(16(3)4)10-6-5-7-11(15)8-10/h5-8,12H,9H2,1-4H3,(H,17,18).
What are the key properties of 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid?
4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-(3-fluorophenyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 116908326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).