3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one

C15H13FN2O2 — CID 64765748

IUPAC3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
SMILESNCc1ccc(F)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H13FN2O2/c16-12-6-5-10(8-17)11(7-12)9-18-13-3-1-2-4-14(13)20-15(18)19/h1-7H,8-9,17H2
InChIKeyRJYRVSCIFSYUAF-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.24
Rot. Bonds3

About 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one

3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one (PubChem CID 64765748) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
PubChem CID64765748
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
SMILESNCc1ccc(F)cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C15H13FN2O2/c16-12-6-5-10(8-17)11(7-12)9-18-13-3-1-2-4-14(13)20-15(18)19/h1-7H,8-9,17H2
InChIKeyRJYRVSCIFSYUAF-UHFFFAOYSA-N
XLogP2.24
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]quinoxalin-2-one
CID 64765379
4-methoxy-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzaldehyde
CID 62019739
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
3-[(2-chloro-4-fluorophenyl)methyl]-6-iodo-1,3-benzoxazol-2-one
CID 79787910
3-[(2-bromo-5-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 65325780
3-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3-benzoxazol-2-one
CID 114218084
1-[[2-(aminomethyl)-5-fluorophenyl]methyl]pyridin-4-one
CID 64763549
[2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorophenyl]methanamine
CID 64769111
[2-(aminomethyl)-4-fluorophenyl]methanamine
CID 44784876

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one (CID 64765748) is 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one is NCc1ccc(F)cc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is RJYRVSCIFSYUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c16-12-6-5-10(8-17)11(7-12)9-18-13-3-1-2-4-14(13)20-15(18)19/h1-7H,8-9,17H2.
What are the key properties of 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one?
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 272.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 64765748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).