1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid

C8H12F3NO2 — CID 67321115

IUPAC1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid
SMILESCC(C)(N1CC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-7(2,8(9,10)11)12-3-5(4-12)6(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyXDFYQGJXKJZLAX-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.34
Rot. Bonds2

About 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid

1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid (PubChem CID 67321115) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid
PubChem CID67321115
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid
SMILESCC(C)(N1CC(C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c1-7(2,8(9,10)11)12-3-5(4-12)6(13)14/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyXDFYQGJXKJZLAX-UHFFFAOYSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Methylpropyl)azetidine-3-carboxylic acid
CID 21935217
1-(2,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 64260693
2-[(Diethylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 13637580
1-(2,2-Difluoroethyl)azetidine-3-carboxylic acid
CID 64258950
1-(3,3,3-Trifluoropropyl)azetidine-3-carboxylic acid
CID 64566941
3-Azetidinecarboxylic acid, 1-(2,2,2-trifluoro-1-methylethyl)-, methyl ester
CID 67321112
1-(1,1,1-Trifluoropropan-2-yl)azetidine-3-carboxylic acid
CID 67322346
1-(2-Fluoroethyl)azetidine-3-carboxylic acid
CID 80695260
1-(2,2-Difluoroethyl)-3-methylazetidine-3-carboxylic acid
CID 130988427
3-Fluoro-1-propan-2-ylazetidine-3-carboxylic acid
CID 139341801
1-Tert-butyl-3-fluoroazetidine-3-carboxylic acid
CID 162475429
1-(1,2,2-Trifluoroethyl)azetidine-3-carboxylic acid
CID 175559340

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid (CID 67321115) is 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid is CC(C)(N1CC(C(=O)O)C1)C(F)(F)F.
What is the InChIKey of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid?
The InChIKey is XDFYQGJXKJZLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-7(2,8(9,10)11)12-3-5(4-12)6(13)14/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid?
1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid has a molecular weight of 211.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1-trifluoro-2-methylpropan-2-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 67321115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).