4-bromo-N,N,3-trifluoro-2-methoxyaniline

C7H5BrF3NO — CID 174352734

IUPAC4-bromo-N,N,3-trifluoro-2-methoxyaniline
SMILESCOc1c(N(F)F)ccc(Br)c1F
InChIInChI=1S/C7H5BrF3NO/c1-13-7-5(12(10)11)3-2-4(8)6(7)9/h2-3H,1H3
InChIKeyYVLCAHQBETXDKV-UHFFFAOYSA-N
MW256.02 g/mol
LogP3.17
Rot. Bonds2

About 4-bromo-N,N,3-trifluoro-2-methoxyaniline

4-bromo-N,N,3-trifluoro-2-methoxyaniline (PubChem CID 174352734) has the molecular formula C7H5BrF3NO and a molecular weight of 256.02 g/mol. Its IUPAC name is 4-bromo-N,N,3-trifluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N,N,3-trifluoro-2-methoxyaniline
PubChem CID174352734
Molecular FormulaC7H5BrF3NO
Molecular Weight256.02 g/mol
Exact Mass254.95
IUPAC Name4-bromo-N,N,3-trifluoro-2-methoxyaniline
SMILESCOc1c(N(F)F)ccc(Br)c1F
InChIInChI=1S/C7H5BrF3NO/c1-13-7-5(12(10)11)3-2-4(8)6(7)9/h2-3H,1H3
InChIKeyYVLCAHQBETXDKV-UHFFFAOYSA-N
XLogP3.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.02
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 18371109
2-(4-bromo-3-fluoro-2-methoxyphenyl)propan-2-ol
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1-bromo-3-fluoro-2-methoxy-4-propylbenzene
CID 141230116
2-(4-bromo-3-fluoro-2-methoxyphenyl)-2-hydroxyacetic acid
CID 117447207
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
1-bromo-4-fluoro-2,3-dimethoxybenzene
CID 58420229
(4-bromo-3-fluoro-2-methoxyphenyl)carbamic acid
CID 146176434
1-bromo-2-fluoro-4-methoxy-3-propan-2-yloxybenzene
CID 125116564
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
1-bromo-4-fluoro-2-methoxy-3-(methoxymethyl)benzene
CID 166159524
N,N,2-trifluoro-4-methoxyaniline
CID 87910530
6-bromo-3-fluoro-2-methoxybenzenethiol
CID 171005789

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N,3-trifluoro-2-methoxyaniline?
The IUPAC name of 4-bromo-N,N,3-trifluoro-2-methoxyaniline (CID 174352734) is 4-bromo-N,N,3-trifluoro-2-methoxyaniline.
What is the SMILES notation for 4-bromo-N,N,3-trifluoro-2-methoxyaniline?
The canonical SMILES for 4-bromo-N,N,3-trifluoro-2-methoxyaniline is COc1c(N(F)F)ccc(Br)c1F.
What is the InChIKey of 4-bromo-N,N,3-trifluoro-2-methoxyaniline?
The InChIKey is YVLCAHQBETXDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF3NO/c1-13-7-5(12(10)11)3-2-4(8)6(7)9/h2-3H,1H3.
What are the key properties of 4-bromo-N,N,3-trifluoro-2-methoxyaniline?
4-bromo-N,N,3-trifluoro-2-methoxyaniline has a molecular weight of 256.02 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N,3-trifluoro-2-methoxyaniline is sourced from PubChem (CID 174352734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).