N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine

C18H12F5NOS — CID 57088879

IUPACN-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine
SMILESCC(Nc1ccsc1)c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H12F5NOS/c1-9(24-11-6-7-26-8-11)10-2-4-12(5-3-10)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-9,24H,1H3
InChIKeyPOUDZHWLHXCCBM-UHFFFAOYSA-N
MW385.36 g/mol
LogP6.41
Rot. Bonds5

About N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine

N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine (PubChem CID 57088879) has the molecular formula C18H12F5NOS and a molecular weight of 385.36 g/mol. Its IUPAC name is N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine.

Molecular Properties

Compound NameN-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine
PubChem CID57088879
Molecular FormulaC18H12F5NOS
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC NameN-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine
SMILESCC(Nc1ccsc1)c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C18H12F5NOS/c1-9(24-11-6-7-26-8-11)10-2-4-12(5-3-10)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-9,24H,1H3
InChIKeyPOUDZHWLHXCCBM-UHFFFAOYSA-N
XLogP6.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine?
The IUPAC name of N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine (CID 57088879) is N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine.
What is the SMILES notation for N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine?
The canonical SMILES for N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine is CC(Nc1ccsc1)c1ccc(Oc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine?
The InChIKey is POUDZHWLHXCCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NOS/c1-9(24-11-6-7-26-8-11)10-2-4-12(5-3-10)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-9,24H,1H3.
What are the key properties of N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine?
N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine has a molecular weight of 385.36 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]ethyl]thiophen-3-amine is sourced from PubChem (CID 57088879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).