2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid

C11H11F6NO3 — CID 167735183

IUPAC2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2(CC(C(F)(F)F)C2)C1)C(F)(F)F
InChIInChI=1S/C11H11F6NO3/c12-10(13,14)5-1-8(2-5)3-9(4-8,7(20)21)18-6(19)11(15,16)17/h5H,1-4H2,(H,18,19)(H,20,21)
InChIKeySROCIKKZJTYTJO-UHFFFAOYSA-N
MW319.20 g/mol
LogP2.24
Rot. Bonds2

About 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid

2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid (PubChem CID 167735183) has the molecular formula C11H11F6NO3 and a molecular weight of 319.20 g/mol. Its IUPAC name is 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
PubChem CID167735183
Molecular FormulaC11H11F6NO3
Molecular Weight319.20 g/mol
Exact Mass319.06
IUPAC Name2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC2(CC(C(F)(F)F)C2)C1)C(F)(F)F
InChIInChI=1S/C11H11F6NO3/c12-10(13,14)5-1-8(2-5)3-9(4-8,7(20)21)18-6(19)11(15,16)17/h5H,1-4H2,(H,18,19)(H,20,21)
InChIKeySROCIKKZJTYTJO-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
CID 167718059
6-[(2,2,2-trifluoroacetyl)amino]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 166000293
6-(trifluoromethyl)spiro[3.3]heptan-2-ol
CID 167729964
1-formamido-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64756305
6-tert-butylspiro[3.3]heptane-2,2-dicarboxylic acid
CID 135274851
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid;hydrochloride
CID 71758384
1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64759455
N-[1-(2-chloroacetyl)cyclopentyl]-2,2,2-trifluoroacetamide
CID 104701012
N-[1-(2-chloroacetyl)-4-methylcyclohexyl]-2,2,2-trifluoroacetamide
CID 104701059
1-(2-azidoethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 66189996
N-(1-bicyclo[1.1.1]pentanyl)-2,2-dimethyl-3-[3-[(2,2,2-trifluoroacetyl)amino]-1-bicyclo[1.1.1]pentanyl]propanamide
CID 138690598
trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
CID 178194698

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid (CID 167735183) is 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid is O=C(NC1(C(=O)O)CC2(CC(C(F)(F)F)C2)C1)C(F)(F)F.
What is the InChIKey of 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is SROCIKKZJTYTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F6NO3/c12-10(13,14)5-1-8(2-5)3-9(4-8,7(20)21)18-6(19)11(15,16)17/h5H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid?
2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 319.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,2-trifluoroacetyl)amino]-6-(trifluoromethyl)spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 167735183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).