3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid

C11H18F3NO2 — CID 107402349

IUPAC3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC1CCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-2-15(7-8-4-3-5-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJQRWMKBXUXGCMJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.51
Rot. Bonds6

About 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid

3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 107402349) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID107402349
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Name3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC1CCC1)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO2/c1-2-15(7-8-4-3-5-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyJQRWMKBXUXGCMJ-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid (CID 107402349) is 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid is CCN(CC1CCC1)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is JQRWMKBXUXGCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-2-15(7-8-4-3-5-8)9(6-10(16)17)11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid?
3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 253.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutylmethyl(ethyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 107402349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).