3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

C11H10F4N6O — CID 86805849

IUPAC3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C11H10F4N6O/c1-20(5-11(13,14)15)10(22)17-9-4-7(2-3-8(9)12)21-6-16-18-19-21/h2-4,6H,5H2,1H3,(H,17,22)
InChIKeyIWGJNOIFGQAABD-UHFFFAOYSA-N
MW318.23 g/mol
LogP1.83
Rot. Bonds3

About 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea

3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (PubChem CID 86805849) has the molecular formula C11H10F4N6O and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
PubChem CID86805849
Molecular FormulaC11H10F4N6O
Molecular Weight318.23 g/mol
Exact Mass318.09
IUPAC Name3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea
SMILESCN(CC(F)(F)F)C(=O)Nc1cc(-n2cnnn2)ccc1F
InChIInChI=1S/C11H10F4N6O/c1-20(5-11(13,14)15)10(22)17-9-4-7(2-3-8(9)12)21-6-16-18-19-21/h2-4,6H,5H2,1H3,(H,17,22)
InChIKeyIWGJNOIFGQAABD-UHFFFAOYSA-N
XLogP1.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3-oxobutanamide
CID 54867267
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CID 63681109
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-(methylamino)acetamide
CID 54862457
4-amino-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]butanamide
CID 54862455
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79286663
(2R)-2-amino-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-4-methylpentanamide
CID 104902971
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55812153
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199600
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-(prop-2-enylamino)acetamide
CID 79285392
3-(4-fluorophenyl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]propanamide
CID 51090538
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3,3-diphenylpropanamide
CID 60556708
2-(3,4-dimethoxyphenyl)-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]acetamide
CID 55811964

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea (CID 86805849) is 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is CN(CC(F)(F)F)C(=O)Nc1cc(-n2cnnn2)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is IWGJNOIFGQAABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N6O/c1-20(5-11(13,14)15)10(22)17-9-4-7(2-3-8(9)12)21-6-16-18-19-21/h2-4,6H,5H2,1H3,(H,17,22).
What are the key properties of 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea?
3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 318.23 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(tetrazol-1-yl)phenyl]-1-methyl-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86805849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).