3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline

C15H21FN4O — CID 60933953

IUPAC3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H21FN4O/c1-11(8-15(2,3)21-4)19-12-5-6-14(13(16)7-12)20-10-17-9-18-20/h5-7,9-11,19H,8H2,1-4H3
InChIKeyRBCNJYRIIAKIJJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.02
Rot. Bonds6

About 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60933953) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60933953
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C15H21FN4O/c1-11(8-15(2,3)21-4)19-12-5-6-14(13(16)7-12)20-10-17-9-18-20/h5-7,9-11,19H,8H2,1-4H3
InChIKeyRBCNJYRIIAKIJJ-UHFFFAOYSA-N
XLogP3.02
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline (CID 60933953) is 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline is COC(C)(C)CC(C)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is RBCNJYRIIAKIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-11(8-15(2,3)21-4)19-12-5-6-14(13(16)7-12)20-10-17-9-18-20/h5-7,9-11,19H,8H2,1-4H3.
What are the key properties of 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 292.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60933953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).