1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine

C16H18ClF2NS — CID 115861199

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
SMILESCCCNC(CCc1cccs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H18ClF2NS/c1-2-7-20-16(6-5-11-4-3-8-21-11)12-9-15(19)13(17)10-14(12)18/h3-4,8-10,16,20H,2,5-7H2,1H3
InChIKeyBOOGFVBKHYWASJ-UHFFFAOYSA-N
MW329.84 g/mol
LogP5.35
Rot. Bonds7

About 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine

1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 115861199) has the molecular formula C16H18ClF2NS and a molecular weight of 329.84 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
PubChem CID115861199
Molecular FormulaC16H18ClF2NS
Molecular Weight329.84 g/mol
Exact Mass329.08
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
SMILESCCCNC(CCc1cccs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C16H18ClF2NS/c1-2-7-20-16(6-5-11-4-3-8-21-11)12-9-15(19)13(17)10-14(12)18/h3-4,8-10,16,20H,2,5-7H2,1H3
InChIKeyBOOGFVBKHYWASJ-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.84
LogP ≤ 55.35
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
1-(2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63775444
1-(5-bromo-2-chlorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860952
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(3-chloro-4-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860699
1-(2,4-dichlorophenyl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 115860970
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882
1-(1-benzothiophen-3-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860702
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598
1-(4,5-dimethylthiophen-2-yl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115860668
1-(5-fluoro-2-pyridinyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 79712986
1-(4-iodophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 115861151

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine (CID 115861199) is 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine is CCCNC(CCc1cccs1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is BOOGFVBKHYWASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NS/c1-2-7-20-16(6-5-11-4-3-8-21-11)12-9-15(19)13(17)10-14(12)18/h3-4,8-10,16,20H,2,5-7H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine?
1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 329.84 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 115861199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).