1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 64758433

IUPAC1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-3-1-5-12(7-9,11(18)19)17-8-10-4-2-6-20-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyMBULFSREBQYHHD-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.33
Rot. Bonds4

About 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64758433) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64758433
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-3-1-5-12(7-9,11(18)19)17-8-10-4-2-6-20-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyMBULFSREBQYHHD-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64758433) is 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(NCC2CCCO2)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is MBULFSREBQYHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)9-3-1-5-12(7-9,11(18)19)17-8-10-4-2-6-20-10/h9-10,17H,1-8H2,(H,18,19).
What are the key properties of 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64758433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).