[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid

C13H10F3N3O2 — CID 118272228

IUPAC[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)11-5-4-10(18-19-11)9-3-1-2-8(6-9)7-17-12(20)21/h1-6,17H,7H2,(H,20,21)
InChIKeyIXLNAIOOWYEHMP-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.93
Rot. Bonds3

About [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid

[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid (PubChem CID 118272228) has the molecular formula C13H10F3N3O2 and a molecular weight of 297.24 g/mol. Its IUPAC name is [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid
PubChem CID118272228
Molecular FormulaC13H10F3N3O2
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C13H10F3N3O2/c14-13(15,16)11-5-4-10(18-19-11)9-3-1-2-8(6-9)7-17-12(20)21/h1-6,17H,7H2,(H,20,21)
InChIKeyIXLNAIOOWYEHMP-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid (CID 118272228) is [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-c2ccc(C(F)(F)F)nn2)c1.
What is the InChIKey of [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid?
The InChIKey is IXLNAIOOWYEHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2/c14-13(15,16)11-5-4-10(18-19-11)9-3-1-2-8(6-9)7-17-12(20)21/h1-6,17H,7H2,(H,20,21).
What are the key properties of [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid?
[3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid has a molecular weight of 297.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(trifluoromethyl)pyridazin-3-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 118272228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).