N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine

C17H21ClFNS — CID 103043360

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1CC
InChIInChI=1S/C17H21ClFNS/c1-3-8-20-16(17-13(4-2)7-9-21-17)11-12-5-6-15(19)14(18)10-12/h5-7,9-10,16,20H,3-4,8,11H2,1-2H3
InChIKeyAYJDAWBTQSYIPE-UHFFFAOYSA-N
MW325.88 g/mol
LogP5.39
Rot. Bonds7

About N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 103043360) has the molecular formula C17H21ClFNS and a molecular weight of 325.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID103043360
Molecular FormulaC17H21ClFNS
Molecular Weight325.88 g/mol
Exact Mass325.11
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1CC
InChIInChI=1S/C17H21ClFNS/c1-3-8-20-16(17-13(4-2)7-9-21-17)11-12-5-6-15(19)14(18)10-12/h5-7,9-10,16,20H,3-4,8,11H2,1-2H3
InChIKeyAYJDAWBTQSYIPE-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine (CID 103043360) is N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)c1sccc1CC.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is AYJDAWBTQSYIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNS/c1-3-8-20-16(17-13(4-2)7-9-21-17)11-12-5-6-15(19)14(18)10-12/h5-7,9-10,16,20H,3-4,8,11H2,1-2H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 325.88 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103043360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).