3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline

C8H8BrClFN — CID 66953951

IUPAC3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline
SMILESCN(C)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H8BrClFN/c1-12(2)8-6(10)4-3-5(9)7(8)11/h3-4H,1-2H3
InChIKeyKLHDSFCEUDFXOA-UHFFFAOYSA-N
MW252.51 g/mol
LogP3.31
Rot. Bonds1

About 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline

3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline (PubChem CID 66953951) has the molecular formula C8H8BrClFN and a molecular weight of 252.51 g/mol. Its IUPAC name is 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline.

Molecular Properties

Compound Name3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline
PubChem CID66953951
Molecular FormulaC8H8BrClFN
Molecular Weight252.51 g/mol
Exact Mass250.95
IUPAC Name3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline
SMILESCN(C)c1c(Cl)ccc(Br)c1F
InChIInChI=1S/C8H8BrClFN/c1-12(2)8-6(10)4-3-5(9)7(8)11/h3-4H,1-2H3
InChIKeyKLHDSFCEUDFXOA-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 44891216
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1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
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CID 171405461
1-bromo-4-chloro-2-(2-chloroethyl)-3-fluorobenzene
CID 130140819
2-bromo-6-fluoro-N,N-dimethylaniline
CID 99770093
1-(3-bromo-6-chloro-2-fluorophenyl)propan-2-one
CID 84807672
2-(3-bromo-6-chloro-2-fluorophenyl)ethanol
CID 69129583
O-[(3-bromo-6-chloro-2-fluorophenyl)methyl]hydroxylamine
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7-bromo-4-chloro-3-methyl-1H-indole
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1-bromo-4-chloro-3-(difluoromethyl)-2-fluorobenzene;N-ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine
CID 87715053

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline?
The IUPAC name of 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline (CID 66953951) is 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline.
What is the SMILES notation for 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline?
The canonical SMILES for 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline is CN(C)c1c(Cl)ccc(Br)c1F.
What is the InChIKey of 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline?
The InChIKey is KLHDSFCEUDFXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClFN/c1-12(2)8-6(10)4-3-5(9)7(8)11/h3-4H,1-2H3.
What are the key properties of 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline?
3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline has a molecular weight of 252.51 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-2-fluoro-N,N-dimethylaniline is sourced from PubChem (CID 66953951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).