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DRMDVWVZVFXKDK-UHFFFAOYSA-N

C14H13F3N4O — CID 118880578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine
SMILESNC(CCC(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)4-3-9(18)13-20-10-2-1-8(5-11(10)21-13)12-6-19-7-22-12/h1-2,5-7,9H,3-4,18H2,(H,20,21)
InChIKeyDRMDVWVZVFXKDK-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.56
Rot. Bonds4

About DRMDVWVZVFXKDK-UHFFFAOYSA-N

DRMDVWVZVFXKDK-UHFFFAOYSA-N (PubChem CID 118880578) has the molecular formula C14H13F3N4O and a molecular weight of 310.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine.

Molecular Properties

Compound NameDRMDVWVZVFXKDK-UHFFFAOYSA-N
PubChem CID118880578
Molecular FormulaC14H13F3N4O
Molecular Weight310.28 g/mol
Exact Mass310.10
IUPAC Name4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine
SMILESNC(CCC(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1
InChIInChI=1S/C14H13F3N4O/c15-14(16,17)4-3-9(18)13-20-10-2-1-8(5-11(10)21-13)12-6-19-7-22-12/h1-2,5-7,9H,3-4,18H2,(H,20,21)
InChIKeyDRMDVWVZVFXKDK-UHFFFAOYSA-N
XLogP3.56
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of DRMDVWVZVFXKDK-UHFFFAOYSA-N?
The IUPAC name of DRMDVWVZVFXKDK-UHFFFAOYSA-N (CID 118880578) is 4,4,4-trifluoro-1-[6-(1,3-oxazol-5-yl)-1H-benzimidazol-2-yl]butan-1-amine.
What is the SMILES notation for DRMDVWVZVFXKDK-UHFFFAOYSA-N?
The canonical SMILES for DRMDVWVZVFXKDK-UHFFFAOYSA-N is NC(CCC(F)(F)F)c1nc2ccc(-c3cnco3)cc2[nH]1.
What is the InChIKey of DRMDVWVZVFXKDK-UHFFFAOYSA-N?
The InChIKey is DRMDVWVZVFXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O/c15-14(16,17)4-3-9(18)13-20-10-2-1-8(5-11(10)21-13)12-6-19-7-22-12/h1-2,5-7,9H,3-4,18H2,(H,20,21).
What are the key properties of DRMDVWVZVFXKDK-UHFFFAOYSA-N?
DRMDVWVZVFXKDK-UHFFFAOYSA-N has a molecular weight of 310.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for DRMDVWVZVFXKDK-UHFFFAOYSA-N is sourced from PubChem (CID 118880578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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