N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide

C7H12F3NO3 — CID 123267888

IUPACN-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide
SMILESCC(O)CC(CO)NC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-4(13)2-5(3-12)11-6(14)7(8,9)10/h4-5,12-13H,2-3H2,1H3,(H,11,14)
InChIKeyXEGSOVHRBZQTPY-UHFFFAOYSA-N
MW215.17 g/mol
LogP-0.20
Rot. Bonds4

About N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide

N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 123267888) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide
PubChem CID123267888
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC NameN-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide
SMILESCC(O)CC(CO)NC(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-4(13)2-5(3-12)11-6(14)7(8,9)10/h4-5,12-13H,2-3H2,1H3,(H,11,14)
InChIKeyXEGSOVHRBZQTPY-UHFFFAOYSA-N
XLogP-0.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide (CID 123267888) is N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide is CC(O)CC(CO)NC(=O)C(F)(F)F.
What is the InChIKey of N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is XEGSOVHRBZQTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-4(13)2-5(3-12)11-6(14)7(8,9)10/h4-5,12-13H,2-3H2,1H3,(H,11,14).
What are the key properties of N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide?
N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 215.17 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dihydroxypentan-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 123267888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).