N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine

C15H15Br2ClFNS — CID 43497860

IUPACN-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2ClFNS/c1-2-6-20-13(10-8-14(16)21-15(10)17)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3
InChIKeyWGHBDDLVWSUZFC-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.35
Rot. Bonds6

About N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine

N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 43497860) has the molecular formula C15H15Br2ClFNS and a molecular weight of 455.62 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
PubChem CID43497860
Molecular FormulaC15H15Br2ClFNS
Molecular Weight455.62 g/mol
Exact Mass452.90
IUPAC NameN-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2ClFNS/c1-2-6-20-13(10-8-14(16)21-15(10)17)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3
InChIKeyWGHBDDLVWSUZFC-UHFFFAOYSA-N
XLogP6.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine (CID 43497860) is N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1c(F)cccc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is WGHBDDLVWSUZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2ClFNS/c1-2-6-20-13(10-8-14(16)21-15(10)17)7-9-11(18)4-3-5-12(9)19/h3-5,8,13,20H,2,6-7H2,1H3.
What are the key properties of N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 455.62 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 43497860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).