2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline

C20H19FN2O2 — CID 86901852

IUPAC2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
SMILESFc1cccc(Oc2ccccc2NCc2noc3c2CCCC3)c1
InChIInChI=1S/C20H19FN2O2/c21-14-6-5-7-15(12-14)24-20-11-4-2-9-17(20)22-13-18-16-8-1-3-10-19(16)25-23-18/h2,4-7,9,11-12,22H,1,3,8,10,13H2
InChIKeyMWUMHFAOESEFLU-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.10
Rot. Bonds5

About 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline

2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline (PubChem CID 86901852) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
PubChem CID86901852
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline
SMILESFc1cccc(Oc2ccccc2NCc2noc3c2CCCC3)c1
InChIInChI=1S/C20H19FN2O2/c21-14-6-5-7-15(12-14)24-20-11-4-2-9-17(20)22-13-18-16-8-1-3-10-19(16)25-23-18/h2,4-7,9,11-12,22H,1,3,8,10,13H2
InChIKeyMWUMHFAOESEFLU-UHFFFAOYSA-N
XLogP5.10
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methylamino-phenyl)-ethanone
CID 10025444
2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenylamine
CID 10317012
N-(5-Acetyl-2-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-acetamide
CID 10321674
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propylamino}-3-methoxy-phenyl)-ethanone
CID 10387699
(2-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-methyl-amine
CID 10407614
1-(3-Dimethylamino-4-{3-[4-(6-fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-phenyl)-ethanone
CID 10478360
Benzo[d]isoxazole-3-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 11740508
5-benzyl-N-[(4S)-5-oxo-2,3,4,6-tetrahydro-1,6-benzoxazocin-4-yl]-1,2-oxazole-3-carboxamide
CID 118564393
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 124180534
5-(4-Fluorophenyl)isoxazol-3-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 15988797
3-(4-Fluorophenyl)-5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
CID 45259627
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-phenyl-1,2-oxazole;hydrochloride
CID 45259634

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The IUPAC name of 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline (CID 86901852) is 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline.
What is the SMILES notation for 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The canonical SMILES for 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline is Fc1cccc(Oc2ccccc2NCc2noc3c2CCCC3)c1.
What is the InChIKey of 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
The InChIKey is MWUMHFAOESEFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c21-14-6-5-7-15(12-14)24-20-11-4-2-9-17(20)22-13-18-16-8-1-3-10-19(16)25-23-18/h2,4-7,9,11-12,22H,1,3,8,10,13H2.
What are the key properties of 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline?
2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline has a molecular weight of 338.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)aniline is sourced from PubChem (CID 86901852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).