1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 64756099

IUPAC1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-3-5-12(6-4-9,11(18)19)17-8-10-2-1-7-20-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyHKDGNXOQNNEMMT-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.33
Rot. Bonds4

About 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64756099) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64756099
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)9-3-5-12(6-4-9,11(18)19)17-8-10-2-1-7-20-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyHKDGNXOQNNEMMT-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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Related Compounds

CID 54892563
CID 54892563
CID 54892996
CID 54892996
CID 54893183
CID 54893183
CID 60998221
CID 60998221
CID 60998835
CID 60998835
CID 64755723
CID 64755723
CID 64755724
CID 64755724
CID 64755726
CID 64755726
CID 64755727
CID 64755727
CID 64755728
CID 64755728
CID 64755909
CID 64755909
CID 64756094
CID 64756094

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64756099) is 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(NCC2CCCO2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is HKDGNXOQNNEMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)9-3-5-12(6-4-9,11(18)19)17-8-10-2-1-7-20-10/h9-10,17H,1-8H2,(H,18,19).
What are the key properties of 1-(oxolan-2-ylmethylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(oxolan-2-ylmethylamino)-4-(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)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64756099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).