2-chloro-4-(trifluoromethoxy)aniline;hydrochloride

C7H6Cl2F3NO — CID 46739610

IUPAC2-chloro-4-(trifluoromethoxy)aniline;hydrochloride
SMILESCl.Nc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C7H5ClF3NO.ClH/c8-5-3-4(1-2-6(5)12)13-7(9,10)11;/h1-3H,12H2;1H
InChIKeyYEFJDCOIOFAQLK-UHFFFAOYSA-N
MW248.03 g/mol
LogP3.24
Rot. Bonds1

About 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride

2-chloro-4-(trifluoromethoxy)aniline;hydrochloride (PubChem CID 46739610) has the molecular formula C7H6Cl2F3NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-(trifluoromethoxy)aniline;hydrochloride
PubChem CID46739610
Molecular FormulaC7H6Cl2F3NO
Molecular Weight248.03 g/mol
Exact Mass246.98
IUPAC Name2-chloro-4-(trifluoromethoxy)aniline;hydrochloride
SMILESCl.Nc1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C7H5ClF3NO.ClH/c8-5-3-4(1-2-6(5)12)13-7(9,10)11;/h1-3H,12H2;1H
InChIKeyYEFJDCOIOFAQLK-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(trifluoromethoxy)aniline;hydrochloride?
The IUPAC name of 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride (CID 46739610) is 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride.
What is the SMILES notation for 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride?
The canonical SMILES for 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride is Cl.Nc1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride?
The InChIKey is YEFJDCOIOFAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NO.ClH/c8-5-3-4(1-2-6(5)12)13-7(9,10)11;/h1-3H,12H2;1H.
What are the key properties of 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride?
2-chloro-4-(trifluoromethoxy)aniline;hydrochloride has a molecular weight of 248.03 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(trifluoromethoxy)aniline;hydrochloride is sourced from PubChem (CID 46739610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).