1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C9H14F3NO3 — CID 90413729

IUPAC1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1(C(F)(F)F)CCC(N)(C(=O)O)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-8(9(10,11)12)4-2-7(13,3-5-8)6(14)15/h2-5,13H2,1H3,(H,14,15)
InChIKeyZKDXGYXGHRZPRZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.29
Rot. Bonds2

About 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 90413729) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID90413729
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOC1(C(F)(F)F)CCC(N)(C(=O)O)CC1
InChIInChI=1S/C9H14F3NO3/c1-16-8(9(10,11)12)4-2-7(13,3-5-8)6(14)15/h2-5,13H2,1H3,(H,14,15)
InChIKeyZKDXGYXGHRZPRZ-UHFFFAOYSA-N
XLogP1.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 90413729) is 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is COC1(C(F)(F)F)CCC(N)(C(=O)O)CC1.
What is the InChIKey of 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZKDXGYXGHRZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-16-8(9(10,11)12)4-2-7(13,3-5-8)6(14)15/h2-5,13H2,1H3,(H,14,15).
What are the key properties of 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 241.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methoxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90413729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).