1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine

C8H6ClF4N — CID 117110993

IUPAC1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine
SMILESCC(N)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF4N/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11/h2H,14H2,1H3
InChIKeyRBTWTOVMHWMRSI-UHFFFAOYSA-N
MW227.59 g/mol
LogP2.92
Rot. Bonds1

About 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine

1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine (PubChem CID 117110993) has the molecular formula C8H6ClF4N and a molecular weight of 227.59 g/mol. Its IUPAC name is 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine
PubChem CID117110993
Molecular FormulaC8H6ClF4N
Molecular Weight227.59 g/mol
Exact Mass227.01
IUPAC Name1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine
SMILESCC(N)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C8H6ClF4N/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11/h2H,14H2,1H3
InChIKeyRBTWTOVMHWMRSI-UHFFFAOYSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine?
The IUPAC name of 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine (CID 117110993) is 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine.
What is the SMILES notation for 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine?
The canonical SMILES for 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine is CC(N)c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine?
The InChIKey is RBTWTOVMHWMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF4N/c1-2(14)3-5(10)7(12)4(9)8(13)6(3)11/h2H,14H2,1H3.
What are the key properties of 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine?
1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine has a molecular weight of 227.59 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine is sourced from PubChem (CID 117110993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).