3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline

C14H12BrF2NO — CID 106262816

IUPAC3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
SMILESCc1c(N)cccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NO/c1-8-12(18)3-2-4-13(8)19-7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyOVVHGVKBYNLRDV-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.20
Rot. Bonds3

About 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline

3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline (PubChem CID 106262816) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
PubChem CID106262816
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline
SMILESCc1c(N)cccc1OCc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H12BrF2NO/c1-8-12(18)3-2-4-13(8)19-7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3
InChIKeyOVVHGVKBYNLRDV-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[(3-bromo-2,6-difluorophenyl)methoxy]aniline
CID 106262844
5-[(3-bromo-2,6-difluorophenyl)methoxy]-2,4-dimethylaniline
CID 106262856
3-[(2-bromo-5-fluorophenyl)methoxy]-2-methylaniline
CID 43381850
2-[(3-bromo-2,6-difluorophenyl)methoxy]-4,5-dichloroaniline
CID 106262854
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanamine
CID 106269112
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 106269159
2-[2-[(3-bromo-2,6-difluorophenyl)methoxy]-6-chlorophenyl]ethanamine
CID 106269272
1-[2-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanone
CID 106264072
3-[(3-bromo-2,6-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 106273419
1-bromo-3-[(5-bromo-2,3-difluorophenoxy)methyl]-2,4-difluorobenzene
CID 106264121
[2-[(3-bromo-2,6-difluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 106264377
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline (CID 106262816) is 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline is Cc1c(N)cccc1OCc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline?
The InChIKey is OVVHGVKBYNLRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c1-8-12(18)3-2-4-13(8)19-7-9-11(16)6-5-10(15)14(9)17/h2-6H,7,18H2,1H3.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline?
3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline has a molecular weight of 328.16 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methoxy]-2-methylaniline is sourced from PubChem (CID 106262816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).