4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine

C16H16FN5O — CID 89063530

IUPAC4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Oc2ccnc(-c3ncc(CF)[nH]3)c2)cc1N
InChIInChI=1S/C16H16FN5O/c1-19-14-3-2-11(6-13(14)18)23-12-4-5-20-15(7-12)16-21-9-10(8-17)22-16/h2-7,9,19H,8,18H2,1H3,(H,21,22)
InChIKeyRJMKPGUBFDBYGT-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.36
Rot. Bonds5

About 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine

4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine (PubChem CID 89063530) has the molecular formula C16H16FN5O and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
PubChem CID89063530
Molecular FormulaC16H16FN5O
Molecular Weight313.34 g/mol
Exact Mass313.13
IUPAC Name4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Oc2ccnc(-c3ncc(CF)[nH]3)c2)cc1N
InChIInChI=1S/C16H16FN5O/c1-19-14-3-2-11(6-13(14)18)23-12-4-5-20-15(7-12)16-21-9-10(8-17)22-16/h2-7,9,19H,8,18H2,1H3,(H,21,22)
InChIKeyRJMKPGUBFDBYGT-UHFFFAOYSA-N
XLogP3.36
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine (CID 89063530) is 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine is CNc1ccc(Oc2ccnc(-c3ncc(CF)[nH]3)c2)cc1N.
What is the InChIKey of 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The InChIKey is RJMKPGUBFDBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O/c1-19-14-3-2-11(6-13(14)18)23-12-4-5-20-15(7-12)16-21-9-10(8-17)22-16/h2-7,9,19H,8,18H2,1H3,(H,21,22).
What are the key properties of 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine has a molecular weight of 313.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(fluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 89063530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).