(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine

C16H14F2N4O — CID 97287083

IUPAC(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
SMILESN[C@H](c1ccc(F)cc1)c1n[nH]c(COc2ccc(F)cc2)n1
InChIInChI=1S/C16H14F2N4O/c17-11-3-1-10(2-4-11)15(19)16-20-14(21-22-16)9-23-13-7-5-12(18)6-8-13/h1-8,15H,9,19H2,(H,20,21,22)/t15-/m1/s1
InChIKeyRCKUKDFDFPXSIX-OAHLLOKOSA-N
MW316.31 g/mol
LogP2.71
Rot. Bonds5

About (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine

(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine (PubChem CID 97287083) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
PubChem CID97287083
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
SMILESN[C@H](c1ccc(F)cc1)c1n[nH]c(COc2ccc(F)cc2)n1
InChIInChI=1S/C16H14F2N4O/c17-11-3-1-10(2-4-11)15(19)16-20-14(21-22-16)9-23-13-7-5-12(18)6-8-13/h1-8,15H,9,19H2,(H,20,21,22)/t15-/m1/s1
InChIKeyRCKUKDFDFPXSIX-OAHLLOKOSA-N
XLogP2.71
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine?
The IUPAC name of (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine (CID 97287083) is (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine.
What is the SMILES notation for (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine?
The canonical SMILES for (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine is N[C@H](c1ccc(F)cc1)c1n[nH]c(COc2ccc(F)cc2)n1.
What is the InChIKey of (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine?
The InChIKey is RCKUKDFDFPXSIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14F2N4O/c17-11-3-1-10(2-4-11)15(19)16-20-14(21-22-16)9-23-13-7-5-12(18)6-8-13/h1-8,15H,9,19H2,(H,20,21,22)/t15-/m1/s1.
What are the key properties of (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine?
(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine has a molecular weight of 316.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine is sourced from PubChem (CID 97287083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).