3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline

C14H14Cl2FNS — CID 107572802

IUPAC3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
SMILESCCc1ccc(C(C)Nc2cc(Cl)c(F)c(Cl)c2)s1
InChIInChI=1S/C14H14Cl2FNS/c1-3-10-4-5-13(19-10)8(2)18-9-6-11(15)14(17)12(16)7-9/h4-8,18H,3H2,1-2H3
InChIKeyNPXAXUFVJZBZPH-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.93
Rot. Bonds4

About 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline

3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline (PubChem CID 107572802) has the molecular formula C14H14Cl2FNS and a molecular weight of 318.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
PubChem CID107572802
Molecular FormulaC14H14Cl2FNS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC Name3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
SMILESCCc1ccc(C(C)Nc2cc(Cl)c(F)c(Cl)c2)s1
InChIInChI=1S/C14H14Cl2FNS/c1-3-10-4-5-13(19-10)8(2)18-9-6-11(15)14(17)12(16)7-9/h4-8,18H,3H2,1-2H3
InChIKeyNPXAXUFVJZBZPH-UHFFFAOYSA-N
XLogP5.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
2,6-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 83078059
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-nitroaniline
CID 82864654
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 104775686
2-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-(trifluoromethyl)aniline
CID 63418127
N-[1-(5-ethylthiophen-2-yl)ethyl]naphthalen-2-amine
CID 63425907
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-methoxyaniline
CID 61333163
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
(1R)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 55277214
N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylsulfonylaniline
CID 61335118
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline (CID 107572802) is 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline is CCc1ccc(C(C)Nc2cc(Cl)c(F)c(Cl)c2)s1.
What is the InChIKey of 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
The InChIKey is NPXAXUFVJZBZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNS/c1-3-10-4-5-13(19-10)8(2)18-9-6-11(15)14(17)12(16)7-9/h4-8,18H,3H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline?
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline has a molecular weight of 318.24 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 107572802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).