N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine

C16H19ClFNS — CID 83069697

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NC(C)c1ccc(Cl)c(F)c1)c1cccs1
InChIInChI=1S/C16H19ClFNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)12-7-8-13(17)14(18)10-12/h4,6-11,15,19H,3,5H2,1-2H3
InChIKeyIYEBIIYWZMZPJK-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.73
Rot. Bonds6

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 83069697) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID83069697
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NC(C)c1ccc(Cl)c(F)c1)c1cccs1
InChIInChI=1S/C16H19ClFNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)12-7-8-13(17)14(18)10-12/h4,6-11,15,19H,3,5H2,1-2H3
InChIKeyIYEBIIYWZMZPJK-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398782
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 82774195
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962931
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 81366139
1-phenyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81399284
1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
1-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butan-1-amine
CID 81351612
N-[1-(5-bromothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962436
N-[1-(furan-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962630
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43722970
3-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 115879368

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine (CID 83069697) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NC(C)c1ccc(Cl)c(F)c1)c1cccs1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is IYEBIIYWZMZPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-3-5-15(16-6-4-9-20-16)19-11(2)12-7-8-13(17)14(18)10-12/h4,6-11,15,19H,3,5H2,1-2H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 83069697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).