N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine

C14H14Br2FNS — CID 63503772

IUPACN-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1ccc(Br)cc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-4-3-9(15)8-11(10)17/h3-6,8,14,18H,2,7H2,1H3
InChIKeyFWYCFYHLCRVYTP-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.50
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine

N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 63503772) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID63503772
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1ccc(Br)cc1F
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-4-3-9(15)8-11(10)17/h3-6,8,14,18H,2,7H2,1H3
InChIKeyFWYCFYHLCRVYTP-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.15
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 63503607
N-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 61102833
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 61104179
N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495485
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757
N-[(5-bromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methyl]ethanamine
CID 79724246
1-(4-bromo-2-fluorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 43480749
1-(4-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 104541898
N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096496

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine (CID 63503772) is N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is FWYCFYHLCRVYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-2-7-18-14(12-5-6-13(16)19-12)10-4-3-9(15)8-11(10)17/h3-6,8,14,18H,2,7H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine?
N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 407.15 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 63503772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).