3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline

C9H8Cl3N — CID 107899608

IUPAC3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline
SMILESCl/C=C/CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl3N/c10-2-1-3-13-9-5-7(11)4-8(12)6-9/h1-2,4-6,13H,3H2/b2-1+
InChIKeyOMIXTLMURFYRCK-OWOJBTEDSA-N
MW236.53 g/mol
LogP4.16
Rot. Bonds3

About 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline

3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline (PubChem CID 107899608) has the molecular formula C9H8Cl3N and a molecular weight of 236.53 g/mol. Its IUPAC name is 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline
PubChem CID107899608
Molecular FormulaC9H8Cl3N
Molecular Weight236.53 g/mol
Exact Mass234.97
IUPAC Name3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline
SMILESCl/C=C/CNc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H8Cl3N/c10-2-1-3-13-9-5-7(11)4-8(12)6-9/h1-2,4-6,13H,3H2/b2-1+
InChIKeyOMIXTLMURFYRCK-OWOJBTEDSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline?
The IUPAC name of 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline (CID 107899608) is 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline is Cl/C=C/CNc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline?
The InChIKey is OMIXTLMURFYRCK-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8Cl3N/c10-2-1-3-13-9-5-7(11)4-8(12)6-9/h1-2,4-6,13H,3H2/b2-1+.
What are the key properties of 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline?
3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline has a molecular weight of 236.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(E)-3-chloroprop-2-enyl]aniline is sourced from PubChem (CID 107899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).