4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

C12H18F3NO3 — CID 62390659

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN(CC(F)(F)F)C2CC2)CCOCC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16(9-1-2-9)7-11(10(17)18)3-5-19-6-4-11/h9H,1-8H2,(H,17,18)
InChIKeyHNSPANORMWSIHZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.89
Rot. Bonds5

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid

4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 62390659) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID62390659
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CN(CC(F)(F)F)C2CC2)CCOCC1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)8-16(9-1-2-9)7-11(10(17)18)3-5-19-6-4-11/h9H,1-8H2,(H,17,18)
InChIKeyHNSPANORMWSIHZ-UHFFFAOYSA-N
XLogP1.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 55066957
3-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272148
4-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62390483
4-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62390835
4-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62392740
4-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]oxane-4-carboxylic acid
CID 62967587
4,4,4-Trifluoro-3-[methyl(oxan-4-ylmethyl)amino]butanoic acid
CID 63707539
1-(Oxan-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63936257
4-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 65530690
4-[[Methyl(3,3,3-trifluoropropyl)amino]methyl]oxane-4-carboxylic acid
CID 65532237
4-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 65533006
4-(Difluoromethyl)-1-(oxan-4-yl)piperidine-4-carboxylic acid
CID 115049100

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid (CID 62390659) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is O=C(O)C1(CN(CC(F)(F)F)C2CC2)CCOCC1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is HNSPANORMWSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)8-16(9-1-2-9)7-11(10(17)18)3-5-19-6-4-11/h9H,1-8H2,(H,17,18).
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid?
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62390659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).