N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine

C17H21ClFNS — CID 63419847

IUPACN-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H21ClFNS/c1-3-9-20-17(11-14-7-6-13(4-2)21-14)15-8-5-12(19)10-16(15)18/h5-8,10,17,20H,3-4,9,11H2,1-2H3
InChIKeyARKRGAMPSBSNQF-UHFFFAOYSA-N
MW325.88 g/mol
LogP5.39
Rot. Bonds7

About N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine

N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 63419847) has the molecular formula C17H21ClFNS and a molecular weight of 325.88 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID63419847
Molecular FormulaC17H21ClFNS
Molecular Weight325.88 g/mol
Exact Mass325.11
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)s1)c1ccc(F)cc1Cl
InChIInChI=1S/C17H21ClFNS/c1-3-9-20-17(11-14-7-6-13(4-2)21-14)15-8-5-12(19)10-16(15)18/h5-8,10,17,20H,3-4,9,11H2,1-2H3
InChIKeyARKRGAMPSBSNQF-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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Related Compounds

N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63420114
N-[1-(2-chloro-4-fluorophenyl)-2-(1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 79823595
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840822
N-[1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841362
N-[1-(3,5-dichlorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 115842683
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882
N-[2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 104801920
N-[1-(2-chloro-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 105394824
N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 115842306
1-(2-chloro-4-fluorophenyl)-3-phenyl-N-propylpropan-1-amine
CID 63420157
N-[1-(4-bromo-2-chlorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 63528786
1-(2-chloro-4-fluorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylmethanamine
CID 43480778

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine (CID 63419847) is N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(CC)s1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is ARKRGAMPSBSNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNS/c1-3-9-20-17(11-14-7-6-13(4-2)21-14)15-8-5-12(19)10-16(15)18/h5-8,10,17,20H,3-4,9,11H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)-2-(5-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-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 63419847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).