6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one

C15H19FN2O3 — CID 146453960

IUPAC6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one
SMILESCCCCn1oc2cc(OC/C(=C\F)CN)ccc2c1=O
InChIInChI=1S/C15H19FN2O3/c1-2-3-6-18-15(19)13-5-4-12(7-14(13)21-18)20-10-11(8-16)9-17/h4-5,7-8H,2-3,6,9-10,17H2,1H3/b11-8-
InChIKeyIEILCTPLWIFPDO-FLIBITNWSA-N
MW294.33 g/mol
LogP2.59
Rot. Bonds7

About 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one (PubChem CID 146453960) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one
PubChem CID146453960
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one
SMILESCCCCn1oc2cc(OC/C(=C\F)CN)ccc2c1=O
InChIInChI=1S/C15H19FN2O3/c1-2-3-6-18-15(19)13-5-4-12(7-14(13)21-18)20-10-11(8-16)9-17/h4-5,7-8H,2-3,6,9-10,17H2,1H3/b11-8-
InChIKeyIEILCTPLWIFPDO-FLIBITNWSA-N
XLogP2.59
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-propyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 159076818
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one
CID 175132824
7-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3-(pyrimidin-2-ylmethyl)quinazolin-4-one
CID 175132814
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(pyrimidin-2-ylmethyl)phthalazin-1-one
CID 175128018
5-[[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]-1-methylpyridin-2-one
CID 170909441
3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine
CID 54223245
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,3-dimethyl-2H-isoquinoline-1,4-dione;hydrochloride
CID 175136574
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 142613307
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
S-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]thiohydroxylamine
CID 134376744

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one?
The IUPAC name of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one (CID 146453960) is 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one.
What is the SMILES notation for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one?
The canonical SMILES for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one is CCCCn1oc2cc(OC/C(=C\F)CN)ccc2c1=O.
What is the InChIKey of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one?
The InChIKey is IEILCTPLWIFPDO-FLIBITNWSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-2-3-6-18-15(19)13-5-4-12(7-14(13)21-18)20-10-11(8-16)9-17/h4-5,7-8H,2-3,6,9-10,17H2,1H3/b11-8-.
What are the key properties of 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one?
6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one has a molecular weight of 294.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-butyl-1,2-benzoxazol-3-one is sourced from PubChem (CID 146453960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).