2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline

C13H13ClFNS — CID 43150406

IUPAC2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(F)cc1Cl)c1cccs1
InChIInChI=1S/C13H13ClFNS/c1-2-11(13-4-3-7-17-13)16-12-6-5-9(15)8-10(12)14/h3-8,11,16H,2H2,1H3
InChIKeyFMQRJUGGAZFXCX-UHFFFAOYSA-N
MW269.77 g/mol
LogP5.10
Rot. Bonds4

About 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline

2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 43150406) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID43150406
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1ccc(F)cc1Cl)c1cccs1
InChIInChI=1S/C13H13ClFNS/c1-2-11(13-4-3-7-17-13)16-12-6-5-9(15)8-10(12)14/h3-8,11,16H,2H2,1H3
InChIKeyFMQRJUGGAZFXCX-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.77
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline (CID 43150406) is 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline is CCC(Nc1ccc(F)cc1Cl)c1cccs1.
What is the InChIKey of 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is FMQRJUGGAZFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-2-11(13-4-3-7-17-13)16-12-6-5-9(15)8-10(12)14/h3-8,11,16H,2H2,1H3.
What are the key properties of 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline?
2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 269.77 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(1-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 43150406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).