2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline

C12H13F4N — CID 107643869

IUPAC2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline
SMILESCC(Nc1c(F)c(F)cc(F)c1F)C1(C)CC1
InChIInChI=1S/C12H13F4N/c1-6(12(2)3-4-12)17-11-9(15)7(13)5-8(14)10(11)16/h5-6,17H,3-4H2,1-2H3
InChIKeyKBTKCXMPHWNYCP-UHFFFAOYSA-N
MW247.23 g/mol
LogP3.84
Rot. Bonds3

About 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline

2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline (PubChem CID 107643869) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline
PubChem CID107643869
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline
SMILESCC(Nc1c(F)c(F)cc(F)c1F)C1(C)CC1
InChIInChI=1S/C12H13F4N/c1-6(12(2)3-4-12)17-11-9(15)7(13)5-8(14)10(11)16/h5-6,17H,3-4H2,1-2H3
InChIKeyKBTKCXMPHWNYCP-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline (CID 107643869) is 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline is CC(Nc1c(F)c(F)cc(F)c1F)C1(C)CC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline?
The InChIKey is KBTKCXMPHWNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N/c1-6(12(2)3-4-12)17-11-9(15)7(13)5-8(14)10(11)16/h5-6,17H,3-4H2,1-2H3.
What are the key properties of 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline?
2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline has a molecular weight of 247.23 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[1-(1-methylcyclopropyl)ethyl]aniline is sourced from PubChem (CID 107643869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).