1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine

C13H12BrClFNO — CID 114042910

IUPAC1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
SMILESCNCc1oc2c(Br)cc(Cl)c(F)c2c1C1CC1
InChIInChI=1S/C13H12BrClFNO/c1-17-5-9-10(6-2-3-6)11-12(16)8(15)4-7(14)13(11)18-9/h4,6,17H,2-3,5H2,1H3
InChIKeyNQMBIYSXVRBSGS-UHFFFAOYSA-N
MW332.60 g/mol
LogP4.58
Rot. Bonds3

About 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine

1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine (PubChem CID 114042910) has the molecular formula C13H12BrClFNO and a molecular weight of 332.60 g/mol. Its IUPAC name is 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
PubChem CID114042910
Molecular FormulaC13H12BrClFNO
Molecular Weight332.60 g/mol
Exact Mass330.98
IUPAC Name1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine
SMILESCNCc1oc2c(Br)cc(Cl)c(F)c2c1C1CC1
InChIInChI=1S/C13H12BrClFNO/c1-17-5-9-10(6-2-3-6)11-12(16)8(15)4-7(14)13(11)18-9/h4,6,17H,2-3,5H2,1H3
InChIKeyNQMBIYSXVRBSGS-UHFFFAOYSA-N
XLogP4.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine 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

N-[(5-bromo-4,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662984
1-(6,7-dichloro-3-cyclopropyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 114375475
1-(5-bromo-4,7-dichloro-3-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 107662995
(4-bromo-7-chloro-3-cyclopropyl-1-benzofuran-2-yl)methanamine
CID 114377361
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
N-[(4-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 107287762
1-(3-cyclopropyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-N-methylmethanamine
CID 114377164
N-[(5-bromo-4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]cyclopropanamine
CID 107662996
N-methyl-1-(4,5,7-trichloro-3-ethyl-1-benzofuran-2-yl)methanamine
CID 104842865
N-[(4,6-dichloro-3-cyclopropyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 114377035
1-(3-cyclopropyl-7-propoxy-1-benzofuran-2-yl)-N-methylmethanamine
CID 114376817
N-[(5-bromo-3-cyclopropyl-7-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377311

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine (CID 114042910) is 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine is CNCc1oc2c(Br)cc(Cl)c(F)c2c1C1CC1.
What is the InChIKey of 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine?
The InChIKey is NQMBIYSXVRBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNO/c1-17-5-9-10(6-2-3-6)11-12(16)8(15)4-7(14)13(11)18-9/h4,6,17H,2-3,5H2,1H3.
What are the key properties of 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine?
1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine has a molecular weight of 332.60 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-5-chloro-3-cyclopropyl-4-fluoro-1-benzofuran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 114042910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).