N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

C15H15Cl2F2NS — CID 115841882

IUPACN-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H15Cl2F2NS/c1-2-5-20-14(6-9-3-4-15(17)21-9)10-7-13(19)11(16)8-12(10)18/h3-4,7-8,14,20H,2,5-6H2,1H3
InChIKeyUNTJTDOHEXNADB-UHFFFAOYSA-N
MW350.26 g/mol
LogP5.62
Rot. Bonds6

About N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine

N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115841882) has the molecular formula C15H15Cl2F2NS and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
PubChem CID115841882
Molecular FormulaC15H15Cl2F2NS
Molecular Weight350.26 g/mol
Exact Mass349.03
IUPAC NameN-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)s1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H15Cl2F2NS/c1-2-5-20-14(6-9-3-4-15(17)21-9)10-7-13(19)11(16)8-12(10)18/h3-4,7-8,14,20H,2,5-6H2,1H3
InChIKeyUNTJTDOHEXNADB-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.26
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chloro-2,5-difluorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 82771763
N-[1-(4-bromo-2,6-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841679
N-[1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841362
N-[1-(3-chloro-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 107102196
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethanol
CID 115786109
N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 63419847
1-(4-bromo-2-fluorophenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 114906530
1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861199
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
N-[1-(3-bromo-2-methylphenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841512
N-[1-(4-chloro-2,5-difluorophenyl)-2-propoxyethyl]propan-1-amine
CID 105008662

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine (CID 115841882) is N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)s1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is UNTJTDOHEXNADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F2NS/c1-2-5-20-14(6-9-3-4-15(17)21-9)10-7-13(19)11(16)8-12(10)18/h3-4,7-8,14,20H,2,5-6H2,1H3.
What are the key properties of N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine?
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 5.62, 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-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115841882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).