4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

C10H16F3NO2 — CID 60998835

IUPAC4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H16F3NO2/c1-7-2-4-9(5-3-7,8(15)16)14-6-10(11,12)13/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyDVWOTMXVYFTTEE-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.17
Rot. Bonds3

About 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (PubChem CID 60998835) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
PubChem CID60998835
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCC1CCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C10H16F3NO2/c1-7-2-4-9(5-3-7,8(15)16)14-6-10(11,12)13/h7,14H,2-6H2,1H3,(H,15,16)
InChIKeyDVWOTMXVYFTTEE-UHFFFAOYSA-N
XLogP2.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (CID 60998835) is 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is CC1CCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is DVWOTMXVYFTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7-2-4-9(5-3-7,8(15)16)14-6-10(11,12)13/h7,14H,2-6H2,1H3,(H,15,16).
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60998835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).