4-(diethylamino)-3-fluoro-3-methylbutanoic acid

C9H18FNO2 — CID 105445117

IUPAC4-(diethylamino)-3-fluoro-3-methylbutanoic acid
SMILESCCN(CC)CC(C)(F)CC(=O)O
InChIInChI=1S/C9H18FNO2/c1-4-11(5-2)7-9(3,10)6-8(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyKRLOPIMKXYOSEK-UHFFFAOYSA-N
MW191.25 g/mol
LogP1.53
Rot. Bonds6

About 4-(diethylamino)-3-fluoro-3-methylbutanoic acid

4-(diethylamino)-3-fluoro-3-methylbutanoic acid (PubChem CID 105445117) has the molecular formula C9H18FNO2 and a molecular weight of 191.25 g/mol. Its IUPAC name is 4-(diethylamino)-3-fluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-3-fluoro-3-methylbutanoic acid
PubChem CID105445117
Molecular FormulaC9H18FNO2
Molecular Weight191.25 g/mol
Exact Mass191.13
IUPAC Name4-(diethylamino)-3-fluoro-3-methylbutanoic acid
SMILESCCN(CC)CC(C)(F)CC(=O)O
InChIInChI=1S/C9H18FNO2/c1-4-11(5-2)7-9(3,10)6-8(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyKRLOPIMKXYOSEK-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-3-fluoro-3-methylbutanoic acid?
The IUPAC name of 4-(diethylamino)-3-fluoro-3-methylbutanoic acid (CID 105445117) is 4-(diethylamino)-3-fluoro-3-methylbutanoic acid.
What is the SMILES notation for 4-(diethylamino)-3-fluoro-3-methylbutanoic acid?
The canonical SMILES for 4-(diethylamino)-3-fluoro-3-methylbutanoic acid is CCN(CC)CC(C)(F)CC(=O)O.
What is the InChIKey of 4-(diethylamino)-3-fluoro-3-methylbutanoic acid?
The InChIKey is KRLOPIMKXYOSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNO2/c1-4-11(5-2)7-9(3,10)6-8(12)13/h4-7H2,1-3H3,(H,12,13).
What are the key properties of 4-(diethylamino)-3-fluoro-3-methylbutanoic acid?
4-(diethylamino)-3-fluoro-3-methylbutanoic acid has a molecular weight of 191.25 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-3-fluoro-3-methylbutanoic acid is sourced from PubChem (CID 105445117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).