N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline

C11H11ClF3N — CID 19887197

IUPACN-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline
SMILESC/C=C/CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h2-5,7,16H,6H2,1H3/b3-2+
InChIKeyBWXZEPQZHGRDDR-NSCUHMNNSA-N
MW249.66 g/mol
LogP4.35
Rot. Bonds3

About N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline

N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline (PubChem CID 19887197) has the molecular formula C11H11ClF3N and a molecular weight of 249.66 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline
PubChem CID19887197
Molecular FormulaC11H11ClF3N
Molecular Weight249.66 g/mol
Exact Mass249.05
IUPAC NameN-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline
SMILESC/C=C/CNc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h2-5,7,16H,6H2,1H3/b3-2+
InChIKeyBWXZEPQZHGRDDR-NSCUHMNNSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline (CID 19887197) is N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline is C/C=C/CNc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline?
The InChIKey is BWXZEPQZHGRDDR-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11ClF3N/c1-2-3-6-16-8-4-5-10(12)9(7-8)11(13,14)15/h2-5,7,16H,6H2,1H3/b3-2+.
What are the key properties of N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline?
N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline has a molecular weight of 249.66 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]-4-chloro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 19887197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).