3-methyl-5-(1,2,2-trichloroethenyl)aniline

C9H8Cl3N — CID 14033017

IUPAC3-methyl-5-(1,2,2-trichloroethenyl)aniline
SMILESCc1cc(N)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H8Cl3N/c1-5-2-6(4-7(13)3-5)8(10)9(11)12/h2-4H,13H2,1H3
InChIKeyTYFMMVPYKGILLV-UHFFFAOYSA-N
MW236.53 g/mol
LogP3.92
Rot. Bonds1

About 3-methyl-5-(1,2,2-trichloroethenyl)aniline

3-methyl-5-(1,2,2-trichloroethenyl)aniline (PubChem CID 14033017) has the molecular formula C9H8Cl3N and a molecular weight of 236.53 g/mol. Its IUPAC name is 3-methyl-5-(1,2,2-trichloroethenyl)aniline.

Molecular Properties

Compound Name3-methyl-5-(1,2,2-trichloroethenyl)aniline
PubChem CID14033017
Molecular FormulaC9H8Cl3N
Molecular Weight236.53 g/mol
Exact Mass234.97
IUPAC Name3-methyl-5-(1,2,2-trichloroethenyl)aniline
SMILESCc1cc(N)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H8Cl3N/c1-5-2-6(4-7(13)3-5)8(10)9(11)12/h2-4H,13H2,1H3
InChIKeyTYFMMVPYKGILLV-UHFFFAOYSA-N
XLogP3.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.53
LogP ≤ 53.92
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 3-methyl-5-(1,2,2-trichloroethenyl)aniline?
The IUPAC name of 3-methyl-5-(1,2,2-trichloroethenyl)aniline (CID 14033017) is 3-methyl-5-(1,2,2-trichloroethenyl)aniline.
What is the SMILES notation for 3-methyl-5-(1,2,2-trichloroethenyl)aniline?
The canonical SMILES for 3-methyl-5-(1,2,2-trichloroethenyl)aniline is Cc1cc(N)cc(C(Cl)=C(Cl)Cl)c1.
What is the InChIKey of 3-methyl-5-(1,2,2-trichloroethenyl)aniline?
The InChIKey is TYFMMVPYKGILLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N/c1-5-2-6(4-7(13)3-5)8(10)9(11)12/h2-4H,13H2,1H3.
What are the key properties of 3-methyl-5-(1,2,2-trichloroethenyl)aniline?
3-methyl-5-(1,2,2-trichloroethenyl)aniline has a molecular weight of 236.53 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,2,2-trichloroethenyl)aniline is sourced from PubChem (CID 14033017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).