1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid

C10H16F3NO2 — CID 116536222

IUPAC1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CC(C(=O)O)C1
InChIInChI=1S/C10H16F3NO2/c1-7(3-2-4-10(11,12)13)14-5-8(6-14)9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyQQOWTNLOUDDWAQ-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.12
Rot. Bonds5

About 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid

1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid (PubChem CID 116536222) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
PubChem CID116536222
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
SMILESCC(CCCC(F)(F)F)N1CC(C(=O)O)C1
InChIInChI=1S/C10H16F3NO2/c1-7(3-2-4-10(11,12)13)14-5-8(6-14)9(15)16/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyQQOWTNLOUDDWAQ-UHFFFAOYSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid (CID 116536222) is 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid is CC(CCCC(F)(F)F)N1CC(C(=O)O)C1.
What is the InChIKey of 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid?
The InChIKey is QQOWTNLOUDDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7(3-2-4-10(11,12)13)14-5-8(6-14)9(15)16/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid?
1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 116536222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).