1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

C17H19BrFNS — CID 105011890

IUPAC1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCCC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNS/c1-20-17(13-10-12(18)7-8-14(13)19)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3
InChIKeyDQBFRUMGKFUQQV-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.23
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine

1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (PubChem CID 105011890) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
PubChem CID105011890
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
SMILESCNC(c1cc2c(s1)CCCCC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNS/c1-20-17(13-10-12(18)7-8-14(13)19)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3
InChIKeyDQBFRUMGKFUQQV-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine 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

1-(5-bromo-2-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105011696
N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105011777
1-(4-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115852483
1-(5-fluoro-2-methylphenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115851983
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 80533140
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(2,4,6-trifluorophenyl)methanamine
CID 43483141
1-(2,5-dibromothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 43486870
1-(2-methoxyphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 115793274
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302180
1-(5-bromo-2-fluorophenyl)-1-(cyclohexen-1-yl)-N-methylmethanamine
CID 62079579
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115853789
1-(5-chloro-2-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 104545915

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine (CID 105011890) is 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is CNC(c1cc2c(s1)CCCCC2)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
The InChIKey is DQBFRUMGKFUQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-20-17(13-10-12(18)7-8-14(13)19)16-9-11-5-3-2-4-6-15(11)21-16/h7-10,17,20H,2-6H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine?
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine has a molecular weight of 368.32 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine is sourced from PubChem (CID 105011890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).