2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine

C9H8ClF4N — CID 117111942

IUPAC2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine
SMILESCC(C)(N)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H8ClF4N/c1-9(2,15)3-5(11)7(13)4(10)8(14)6(3)12/h15H2,1-2H3
InChIKeyHVEQYUSXDDDMOC-UHFFFAOYSA-N
MW241.62 g/mol
LogP3.09
Rot. Bonds1

About 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine

2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine (PubChem CID 117111942) has the molecular formula C9H8ClF4N and a molecular weight of 241.62 g/mol. Its IUPAC name is 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine.

Molecular Properties

Compound Name2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine
PubChem CID117111942
Molecular FormulaC9H8ClF4N
Molecular Weight241.62 g/mol
Exact Mass241.03
IUPAC Name2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine
SMILESCC(C)(N)c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H8ClF4N/c1-9(2,15)3-5(11)7(13)4(10)8(14)6(3)12/h15H2,1-2H3
InChIKeyHVEQYUSXDDDMOC-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.62
LogP ≤ 53.09
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 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine?
The IUPAC name of 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine (CID 117111942) is 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine.
What is the SMILES notation for 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine?
The canonical SMILES for 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine is CC(C)(N)c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine?
The InChIKey is HVEQYUSXDDDMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4N/c1-9(2,15)3-5(11)7(13)4(10)8(14)6(3)12/h15H2,1-2H3.
What are the key properties of 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine?
2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine has a molecular weight of 241.62 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-2-amine is sourced from PubChem (CID 117111942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).