1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid

C13H22F3NO3 — CID 79637200

IUPAC1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-8(2)17-12(11(18)19)6-4-5-10(7-12)20-9(3)13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyXIQNHZJRCFZSIG-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.72
Rot. Bonds5

About 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid

1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid (PubChem CID 79637200) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid
PubChem CID79637200
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(OC(C)C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO3/c1-8(2)17-12(11(18)19)6-4-5-10(7-12)20-9(3)13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19)
InChIKeyXIQNHZJRCFZSIG-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid (CID 79637200) is 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCCC(OC(C)C(F)(F)F)C1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid?
The InChIKey is XIQNHZJRCFZSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-8(2)17-12(11(18)19)6-4-5-10(7-12)20-9(3)13(14,15)16/h8-10,17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid?
1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid has a molecular weight of 297.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).