N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine

C21H18FNO3 — CID 57209886

IUPACN-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine
SMILESFc1cc(OCc2ccc3ccccc3c2)cc(ONC=C2COC2)c1
InChIInChI=1S/C21H18FNO3/c22-19-8-20(10-21(9-19)26-23-11-16-12-24-13-16)25-14-15-5-6-17-3-1-2-4-18(17)7-15/h1-11,23H,12-14H2
InChIKeyMZXMRPMMOWTCHI-UHFFFAOYSA-N
MW351.38 g/mol
LogP4.36
Rot. Bonds6

About N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine

N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine (PubChem CID 57209886) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine.

Molecular Properties

Compound NameN-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine
PubChem CID57209886
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC NameN-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine
SMILESFc1cc(OCc2ccc3ccccc3c2)cc(ONC=C2COC2)c1
InChIInChI=1S/C21H18FNO3/c22-19-8-20(10-21(9-19)26-23-11-16-12-24-13-16)25-14-15-5-6-17-3-1-2-4-18(17)7-15/h1-11,23H,12-14H2
InChIKeyMZXMRPMMOWTCHI-UHFFFAOYSA-N
XLogP4.36
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine?
The IUPAC name of N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine (CID 57209886) is N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine.
What is the SMILES notation for N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine?
The canonical SMILES for N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine is Fc1cc(OCc2ccc3ccccc3c2)cc(ONC=C2COC2)c1.
What is the InChIKey of N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine?
The InChIKey is MZXMRPMMOWTCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3/c22-19-8-20(10-21(9-19)26-23-11-16-12-24-13-16)25-14-15-5-6-17-3-1-2-4-18(17)7-15/h1-11,23H,12-14H2.
What are the key properties of N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine?
N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine has a molecular weight of 351.38 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(naphthalen-2-ylmethoxy)phenoxy]-1-(oxetan-3-ylidene)methanamine is sourced from PubChem (CID 57209886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).