3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline

C14H17FN4O — CID 62386879

IUPAC3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCC2CCOCC2)ccc1-n1cncn1
InChIInChI=1S/C14H17FN4O/c15-13-7-12(17-8-11-3-5-20-6-4-11)1-2-14(13)19-10-16-9-18-19/h1-2,7,9-11,17H,3-6,8H2
InChIKeyHBSNQEPTRGUMET-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.24
Rot. Bonds4

About 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline

3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 62386879) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID62386879
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESFc1cc(NCC2CCOCC2)ccc1-n1cncn1
InChIInChI=1S/C14H17FN4O/c15-13-7-12(17-8-11-3-5-20-6-4-11)1-2-14(13)19-10-16-9-18-19/h1-2,7,9-11,17H,3-6,8H2
InChIKeyHBSNQEPTRGUMET-UHFFFAOYSA-N
XLogP2.24
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline (CID 62386879) is 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline is Fc1cc(NCC2CCOCC2)ccc1-n1cncn1.
What is the InChIKey of 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is HBSNQEPTRGUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c15-13-7-12(17-8-11-3-5-20-6-4-11)1-2-14(13)19-10-16-9-18-19/h1-2,7,9-11,17H,3-6,8H2.
What are the key properties of 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline?
3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 276.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(oxan-4-ylmethyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 62386879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).