N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

C12H12ClF4NO2 — CID 103529488

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESFC(F)C(F)(F)CNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C12H12ClF4NO2/c13-8-3-7(4-9-10(8)20-2-1-19-9)5-18-6-12(16,17)11(14)15/h3-4,11,18H,1-2,5-6H2
InChIKeyUJJQVWVLPGIVAJ-UHFFFAOYSA-N
MW313.68 g/mol
LogP3.10
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 103529488) has the molecular formula C12H12ClF4NO2 and a molecular weight of 313.68 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID103529488
Molecular FormulaC12H12ClF4NO2
Molecular Weight313.68 g/mol
Exact Mass313.05
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESFC(F)C(F)(F)CNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C12H12ClF4NO2/c13-8-3-7(4-9-10(8)20-2-1-19-9)5-18-6-12(16,17)11(14)15/h3-4,11,18H,1-2,5-6H2
InChIKeyUJJQVWVLPGIVAJ-UHFFFAOYSA-N
XLogP3.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.68
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43217055
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529399
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (CID 103529488) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is FC(F)C(F)(F)CNCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is UJJQVWVLPGIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4NO2/c13-8-3-7(4-9-10(8)20-2-1-19-9)5-18-6-12(16,17)11(14)15/h3-4,11,18H,1-2,5-6H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 313.68 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 103529488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).