4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C12H20F3NO3 — CID 114131440

IUPAC4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H20F3NO3/c1-8(6-12(13,14)15)16-7-11(19)4-2-9(3-5-11)10(17)18/h8-9,16,19H,2-7H2,1H3,(H,17,18)
InChIKeyVZEFVWGAWSQJEZ-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.92
Rot. Bonds5

About 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 114131440) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID114131440
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC(CC(F)(F)F)NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H20F3NO3/c1-8(6-12(13,14)15)16-7-11(19)4-2-9(3-5-11)10(17)18/h8-9,16,19H,2-7H2,1H3,(H,17,18)
InChIKeyVZEFVWGAWSQJEZ-UHFFFAOYSA-N
XLogP1.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 114131440) is 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is CC(CC(F)(F)F)NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VZEFVWGAWSQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-8(6-12(13,14)15)16-7-11(19)4-2-9(3-5-11)10(17)18/h8-9,16,19H,2-7H2,1H3,(H,17,18).
What are the key properties of 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(4,4,4-trifluorobutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114131440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).