1-(bromomethyl)-3-fluorobenzene;ethane

C9H12BrF — CID 90998374

IUPAC1-(bromomethyl)-3-fluorobenzene;ethane
SMILESCC.Fc1cccc(CBr)c1
InChIInChI=1S/C7H6BrF.C2H6/c8-5-6-2-1-3-7(9)4-6;1-2/h1-4H,5H2;1-2H3
InChIKeyUEOBNOSYGKOPER-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.75
Rot. Bonds1

About 1-(bromomethyl)-3-fluorobenzene;ethane

1-(bromomethyl)-3-fluorobenzene;ethane (PubChem CID 90998374) has the molecular formula C9H12BrF and a molecular weight of 219.10 g/mol. Its IUPAC name is 1-(bromomethyl)-3-fluorobenzene;ethane.

Molecular Properties

Compound Name1-(bromomethyl)-3-fluorobenzene;ethane
PubChem CID90998374
Molecular FormulaC9H12BrF
Molecular Weight219.10 g/mol
Exact Mass218.01
IUPAC Name1-(bromomethyl)-3-fluorobenzene;ethane
SMILESCC.Fc1cccc(CBr)c1
InChIInChI=1S/C7H6BrF.C2H6/c8-5-6-2-1-3-7(9)4-6;1-2/h1-4H,5H2;1-2H3
InChIKeyUEOBNOSYGKOPER-UHFFFAOYSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-3-fluorobenzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 175350764
CID 175350764
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
(3-fluorophenyl)methanolate
CID 101198036
(3-fluorophenyl)methyl-dimethylsulfanium
CID 139727514
1-(2,2-dibromoethyl)-3-fluorobenzene
CID 89414969
1-(2-benzyl-3-bromopropyl)-3-fluorobenzene
CID 66047635
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine
CID 80690029
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989
N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 63386534
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-fluorobenzene;ethane?
The IUPAC name of 1-(bromomethyl)-3-fluorobenzene;ethane (CID 90998374) is 1-(bromomethyl)-3-fluorobenzene;ethane.
What is the SMILES notation for 1-(bromomethyl)-3-fluorobenzene;ethane?
The canonical SMILES for 1-(bromomethyl)-3-fluorobenzene;ethane is CC.Fc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-fluorobenzene;ethane?
The InChIKey is UEOBNOSYGKOPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF.C2H6/c8-5-6-2-1-3-7(9)4-6;1-2/h1-4H,5H2;1-2H3.
What are the key properties of 1-(bromomethyl)-3-fluorobenzene;ethane?
1-(bromomethyl)-3-fluorobenzene;ethane has a molecular weight of 219.10 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-fluorobenzene;ethane is sourced from PubChem (CID 90998374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).