N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine

C14H14Br2FNS — CID 106647972

IUPACN-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)c1sccc1Br
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-13(14-11(16)6-8-19-14)9-4-3-5-10(15)12(9)17/h3-6,8,13,18H,2,7H2,1H3
InChIKeyYFYOICGTABJFAD-UHFFFAOYSA-N
MW407.15 g/mol
LogP5.50
Rot. Bonds5

About N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine

N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine (PubChem CID 106647972) has the molecular formula C14H14Br2FNS and a molecular weight of 407.15 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
PubChem CID106647972
Molecular FormulaC14H14Br2FNS
Molecular Weight407.15 g/mol
Exact Mass404.92
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)c1sccc1Br
InChIInChI=1S/C14H14Br2FNS/c1-2-7-18-13(14-11(16)6-8-19-14)9-4-3-5-10(15)12(9)17/h3-6,8,13,18H,2,7H2,1H3
InChIKeyYFYOICGTABJFAD-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-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(3-bromothiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81277844
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(3-bromothiophen-2-yl)-(4-fluoro-3,5-dimethylphenyl)methyl]propan-1-amine
CID 65297026
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(3-bromothiophen-2-yl)-(7-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 105047452
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine (CID 106647972) is N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(Br)c1F)c1sccc1Br.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is YFYOICGTABJFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2FNS/c1-2-7-18-13(14-11(16)6-8-19-14)9-4-3-5-10(15)12(9)17/h3-6,8,13,18H,2,7H2,1H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(3-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-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106647972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).