6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride

C12H12Cl3N — CID 174538534

IUPAC6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.NC1C(c2ccccc2)=CC=CC1(Cl)Cl
InChIInChI=1S/C12H11Cl2N.ClH/c13-12(14)8-4-7-10(11(12)15)9-5-2-1-3-6-9;/h1-8,11H,15H2;1H
InChIKeyMTPZVKZQGMABLF-UHFFFAOYSA-N
MW276.59 g/mol
LogP3.56
Rot. Bonds1

About 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride

6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 174538534) has the molecular formula C12H12Cl3N and a molecular weight of 276.59 g/mol. Its IUPAC name is 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID174538534
Molecular FormulaC12H12Cl3N
Molecular Weight276.59 g/mol
Exact Mass275.00
IUPAC Name6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCl.NC1C(c2ccccc2)=CC=CC1(Cl)Cl
InChIInChI=1S/C12H11Cl2N.ClH/c13-12(14)8-4-7-10(11(12)15)9-5-2-1-3-6-9;/h1-8,11H,15H2;1H
InChIKeyMTPZVKZQGMABLF-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride (CID 174538534) is 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride is Cl.NC1C(c2ccccc2)=CC=CC1(Cl)Cl.
What is the InChIKey of 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is MTPZVKZQGMABLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N.ClH/c13-12(14)8-4-7-10(11(12)15)9-5-2-1-3-6-9;/h1-8,11H,15H2;1H.
What are the key properties of 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride?
6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 276.59 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dichloro-2-phenylcyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 174538534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).