N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine

C14H13BrCl2FNS — CID 107998958

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(12-7-9(15)14(17)20-12)8-3-4-10(16)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyFEFGHYSSEAKNJS-UHFFFAOYSA-N
MW397.14 g/mol
LogP6.05
Rot. Bonds5

About N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine (PubChem CID 107998958) has the molecular formula C14H13BrCl2FNS and a molecular weight of 397.14 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
PubChem CID107998958
Molecular FormulaC14H13BrCl2FNS
Molecular Weight397.14 g/mol
Exact Mass394.93
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(12-7-9(15)14(17)20-12)8-3-4-10(16)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyFEFGHYSSEAKNJS-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.14
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,4,6-trifluorophenyl)methyl]propan-1-amine
CID 102828676
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[(4-chloro-3-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 107998653
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 102828588
N-[(4-chloro-3-fluorophenyl)-(3,5-dimethylphenyl)methyl]propan-1-amine
CID 107992020
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102828442
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(4-bromo-3-chlorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130155

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine (CID 107998958) is N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)c(F)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is FEFGHYSSEAKNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2FNS/c1-2-5-19-13(12-7-9(15)14(17)20-12)8-3-4-10(16)11(18)6-8/h3-4,6-7,13,19H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 397.14 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 107998958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).