1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine

C10H9F4NO3 — CID 130184519

IUPAC1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
SMILESCNC(F)(F)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9F4NO3/c1-15-9(11,12)16-5-6-2-3-7-8(4-6)18-10(13,14)17-7/h2-4,15H,5H2,1H3
InChIKeyBHRZVSAADQBZAJ-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.29
Rot. Bonds4

About 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine

1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine (PubChem CID 130184519) has the molecular formula C10H9F4NO3 and a molecular weight of 267.18 g/mol. Its IUPAC name is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
PubChem CID130184519
Molecular FormulaC10H9F4NO3
Molecular Weight267.18 g/mol
Exact Mass267.05
IUPAC Name1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine
SMILESCNC(F)(F)OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H9F4NO3/c1-15-9(11,12)16-5-6-2-3-7-8(4-6)18-10(13,14)17-7/h2-4,15H,5H2,1H3
InChIKeyBHRZVSAADQBZAJ-UHFFFAOYSA-N
XLogP2.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 100996
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CID 12814281
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CID 12239803
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CID 3496171
CID 3496171
CID 10103507
CID 10103507
CID 10679600
CID 10679600
CID 44350085
CID 44350085
CID 10013282
CID 10013282
CID 10352277
CID 10352277
CID 20768998
CID 20768998
CID 176426594
CID 176426594
CID 176426599
CID 176426599

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine?
The IUPAC name of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine (CID 130184519) is 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine.
What is the SMILES notation for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine?
The canonical SMILES for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine is CNC(F)(F)OCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine?
The InChIKey is BHRZVSAADQBZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO3/c1-15-9(11,12)16-5-6-2-3-7-8(4-6)18-10(13,14)17-7/h2-4,15H,5H2,1H3.
What are the key properties of 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine?
1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine has a molecular weight of 267.18 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-1,1-difluoro-N-methylmethanamine is sourced from PubChem (CID 130184519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).