4-bromo-2-chloro-6-ethynylaniline

C8H5BrClN — CID 130119230

IUPAC4-bromo-2-chloro-6-ethynylaniline
SMILESC#Cc1cc(Br)cc(Cl)c1N
InChIInChI=1S/C8H5BrClN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
InChIKeyHUAZAXPAVXXGCX-UHFFFAOYSA-N
MW230.49 g/mol
LogP2.67
Rot. Bonds

About 4-bromo-2-chloro-6-ethynylaniline

4-bromo-2-chloro-6-ethynylaniline (PubChem CID 130119230) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-ethynylaniline.

Molecular Properties

Compound Name4-bromo-2-chloro-6-ethynylaniline
PubChem CID130119230
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name4-bromo-2-chloro-6-ethynylaniline
SMILESC#Cc1cc(Br)cc(Cl)c1N
InChIInChI=1S/C8H5BrClN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2
InChIKeyHUAZAXPAVXXGCX-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-chloro-6-methylaniline
CID 2769626
5-Bromo-1-chloro-2-isocyanato-3-methylbenzene
CID 2769627
4-Bromo-2-chloro-6-(trifluoromethyl)aniline
CID 16217937
2-Amino-5-bromo-3-chlorobenzonitrile
CID 26598311
2-Bromo-4-chloro-6-methylbenzenamine
CID 20543754
N-(4-bromo-2-chloro-6-methylphenyl)methanesulfonamide
CID 89773709
4-Bromo-2-chloro-6-methylaniline hydrochloride
CID 42960873
4-Bromo-2-chloro-3-fluoro-6-methylaniline
CID 116463587
4-Bromo-2-chloro-6-(fluoromethyl)aniline
CID 117980499
4-Bromo-6-chloro-3-fluoro-2-methylaniline
CID 155161684
2-Amino-5-bromo-3-chloro-6-fluorobenzonitrile
CID 26598329
2-Bromo-6-chloro-4-(fluoromethyl)aniline
CID 124504498

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-ethynylaniline?
The IUPAC name of 4-bromo-2-chloro-6-ethynylaniline (CID 130119230) is 4-bromo-2-chloro-6-ethynylaniline.
What is the SMILES notation for 4-bromo-2-chloro-6-ethynylaniline?
The canonical SMILES for 4-bromo-2-chloro-6-ethynylaniline is C#Cc1cc(Br)cc(Cl)c1N.
What is the InChIKey of 4-bromo-2-chloro-6-ethynylaniline?
The InChIKey is HUAZAXPAVXXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c1-2-5-3-6(9)4-7(10)8(5)11/h1,3-4H,11H2.
What are the key properties of 4-bromo-2-chloro-6-ethynylaniline?
4-bromo-2-chloro-6-ethynylaniline has a molecular weight of 230.49 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-ethynylaniline is sourced from PubChem (CID 130119230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).