3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid

C15H26F3NO2 — CID 71228221

IUPAC3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC1CCCCCCCCCC1)C(F)(F)F
InChIInChI=1S/C15H26F3NO2/c16-15(17,18)13(11-14(20)21)19-12-9-7-5-3-1-2-4-6-8-10-12/h12-13,19H,1-11H2,(H,20,21)
InChIKeyCCHZSWJLSCMWAH-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.26
Rot. Bonds4

About 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid

3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 71228221) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid
PubChem CID71228221
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC1CCCCCCCCCC1)C(F)(F)F
InChIInChI=1S/C15H26F3NO2/c16-15(17,18)13(11-14(20)21)19-12-9-7-5-3-1-2-4-6-8-10-12/h12-13,19H,1-11H2,(H,20,21)
InChIKeyCCHZSWJLSCMWAH-UHFFFAOYSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid (CID 71228221) is 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC1CCCCCCCCCC1)C(F)(F)F.
What is the InChIKey of 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is CCHZSWJLSCMWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c16-15(17,18)13(11-14(20)21)19-12-9-7-5-3-1-2-4-6-8-10-12/h12-13,19H,1-11H2,(H,20,21).
What are the key properties of 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid?
3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 309.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloundecylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 71228221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).