N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide

C8H14F3NO4 — CID 107846904

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(CO)(CO)CO
InChIInChI=1S/C8H14F3NO4/c9-8(10,11)2-1-6(16)12-7(3-13,4-14)5-15/h13-15H,1-5H2,(H,12,16)
InChIKeyVBMAXJPGTRYBQJ-UHFFFAOYSA-N
MW245.20 g/mol
LogP-0.84
Rot. Bonds6

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 107846904) has the molecular formula C8H14F3NO4 and a molecular weight of 245.20 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID107846904
Molecular FormulaC8H14F3NO4
Molecular Weight245.20 g/mol
Exact Mass245.09
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(CO)(CO)CO
InChIInChI=1S/C8H14F3NO4/c9-8(10,11)2-1-6(16)12-7(3-13,4-14)5-15/h13-15H,1-5H2,(H,12,16)
InChIKeyVBMAXJPGTRYBQJ-UHFFFAOYSA-N
XLogP-0.84
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide (CID 107846904) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is VBMAXJPGTRYBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4/c9-8(10,11)2-1-6(16)12-7(3-13,4-14)5-15/h13-15H,1-5H2,(H,12,16).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 245.20 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 107846904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).