N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine

C17H19BrFNS — CID 105011777

IUPACN-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2c(s1)CCC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNS/c1-2-8-20-17(13-10-12(18)6-7-14(13)19)16-9-11-4-3-5-15(11)21-16/h6-7,9-10,17,20H,2-5,8H2,1H3
InChIKeyMMBUPBRXGKVBKY-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.23
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine (PubChem CID 105011777) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
PubChem CID105011777
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2c(s1)CCC2)c1cc(Br)ccc1F
InChIInChI=1S/C17H19BrFNS/c1-2-8-20-17(13-10-12(18)6-7-14(13)19)16-9-11-4-3-5-15(11)21-16/h6-7,9-10,17,20H,2-5,8H2,1H3
InChIKeyMMBUPBRXGKVBKY-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-fluorophenyl)methyl]propan-1-amine
CID 115827907
1-(5-bromo-2-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylmethanamine
CID 105011696
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105011890
N-[(4-chlorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 43494735
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(3-bromofuran-2-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 115861372
N-[(3-bromo-5-fluorophenyl)-(5-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 79722730
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(3,4-difluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43491299
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine (CID 105011777) is N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc2c(s1)CCC2)c1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine?
The InChIKey is MMBUPBRXGKVBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-2-8-20-17(13-10-12(18)6-7-14(13)19)16-9-11-4-3-5-15(11)21-16/h6-7,9-10,17,20H,2-5,8H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine has a molecular weight of 368.32 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105011777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).