N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C14H17FN4O — CID 66363330

IUPACN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1Cc2cc(F)ccc2O1)c1nncn1C
InChIInChI=1S/C14H17FN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3
InChIKeyKAXJLNNNIKUJHF-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.61
Rot. Bonds4

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 66363330) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID66363330
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC NameN-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1Cc2cc(F)ccc2O1)c1nncn1C
InChIInChI=1S/C14H17FN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3
InChIKeyKAXJLNNNIKUJHF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 66363330) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1Cc2cc(F)ccc2O1)c1nncn1C.
What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is KAXJLNNNIKUJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3.
What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 276.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 66363330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).