2-chloro-3,5,6-tris(fluoromethyl)aniline

C9H9ClF3N — CID 150815599

IUPAC2-chloro-3,5,6-tris(fluoromethyl)aniline
SMILESNc1c(Cl)c(CF)cc(CF)c1CF
InChIInChI=1S/C9H9ClF3N/c10-8-6(3-12)1-5(2-11)7(4-13)9(8)14/h1H,2-4,14H2
InChIKeyKIUWLCQIHAWSHJ-UHFFFAOYSA-N
MW223.62 g/mol
LogP3.33
Rot. Bonds3

About 2-chloro-3,5,6-tris(fluoromethyl)aniline

2-chloro-3,5,6-tris(fluoromethyl)aniline (PubChem CID 150815599) has the molecular formula C9H9ClF3N and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-chloro-3,5,6-tris(fluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-3,5,6-tris(fluoromethyl)aniline
PubChem CID150815599
Molecular FormulaC9H9ClF3N
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name2-chloro-3,5,6-tris(fluoromethyl)aniline
SMILESNc1c(Cl)c(CF)cc(CF)c1CF
InChIInChI=1S/C9H9ClF3N/c10-8-6(3-12)1-5(2-11)7(4-13)9(8)14/h1H,2-4,14H2
InChIKeyKIUWLCQIHAWSHJ-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5,6-tris(fluoromethyl)aniline?
The IUPAC name of 2-chloro-3,5,6-tris(fluoromethyl)aniline (CID 150815599) is 2-chloro-3,5,6-tris(fluoromethyl)aniline.
What is the SMILES notation for 2-chloro-3,5,6-tris(fluoromethyl)aniline?
The canonical SMILES for 2-chloro-3,5,6-tris(fluoromethyl)aniline is Nc1c(Cl)c(CF)cc(CF)c1CF.
What is the InChIKey of 2-chloro-3,5,6-tris(fluoromethyl)aniline?
The InChIKey is KIUWLCQIHAWSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N/c10-8-6(3-12)1-5(2-11)7(4-13)9(8)14/h1H,2-4,14H2.
What are the key properties of 2-chloro-3,5,6-tris(fluoromethyl)aniline?
2-chloro-3,5,6-tris(fluoromethyl)aniline has a molecular weight of 223.62 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5,6-tris(fluoromethyl)aniline is sourced from PubChem (CID 150815599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).