N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine

C17H16FNO3 — CID 3632836

IUPACN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine
SMILESON=C(CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c18-14-5-3-13(4-6-14)15(19-20)7-1-12-2-8-16-17(11-12)22-10-9-21-16/h2-6,8,11,20H,1,7,9-10H2
InChIKeyJNTZZEDKFCYKBN-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.41
Rot. Bonds4

About N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine

N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine (PubChem CID 3632836) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine
PubChem CID3632836
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC NameN-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine
SMILESON=C(CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c18-14-5-3-13(4-6-14)15(19-20)7-1-12-2-8-16-17(11-12)22-10-9-21-16/h2-6,8,11,20H,1,7,9-10H2
InChIKeyJNTZZEDKFCYKBN-UHFFFAOYSA-N
XLogP3.41
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
6-(2-fluoroethyl)-2,3-dihydro-1,4-benzodioxine
CID 175038395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanethioamide
CID 82080478
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
[4-(4-fluorobenzoyl)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7931073
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132672529
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine?
The IUPAC name of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine (CID 3632836) is N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine.
What is the SMILES notation for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine?
The canonical SMILES for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine is ON=C(CCc1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine?
The InChIKey is JNTZZEDKFCYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-14-5-3-13(4-6-14)15(19-20)7-1-12-2-8-16-17(11-12)22-10-9-21-16/h2-6,8,11,20H,1,7,9-10H2.
What are the key properties of N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine?
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine has a molecular weight of 301.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)propylidene]hydroxylamine is sourced from PubChem (CID 3632836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).