2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline

C9H6Cl2F3N — CID 54274879

IUPAC2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline
SMILESNc1ccc(C=C(Cl)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6Cl2F3N/c10-6-3-5(1-2-7(6)15)4-8(11)9(12,13)14/h1-4H,15H2
InChIKeyRMSLXCHLQQMXRO-UHFFFAOYSA-N
MW256.05 g/mol
LogP4.06
Rot. Bonds1

About 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline

2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline (PubChem CID 54274879) has the molecular formula C9H6Cl2F3N and a molecular weight of 256.05 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline
PubChem CID54274879
Molecular FormulaC9H6Cl2F3N
Molecular Weight256.05 g/mol
Exact Mass254.98
IUPAC Name2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline
SMILESNc1ccc(C=C(Cl)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H6Cl2F3N/c10-6-3-5(1-2-7(6)15)4-8(11)9(12,13)14/h1-4H,15H2
InChIKeyRMSLXCHLQQMXRO-UHFFFAOYSA-N
XLogP4.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 54.06
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-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline?
The IUPAC name of 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline (CID 54274879) is 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline.
What is the SMILES notation for 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline?
The canonical SMILES for 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline is Nc1ccc(C=C(Cl)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline?
The InChIKey is RMSLXCHLQQMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3N/c10-6-3-5(1-2-7(6)15)4-8(11)9(12,13)14/h1-4H,15H2.
What are the key properties of 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline?
2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline has a molecular weight of 256.05 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chloro-3,3,3-trifluoroprop-1-enyl)aniline is sourced from PubChem (CID 54274879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).