4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride

C13H9Cl2F4NO — CID 18525688

IUPAC4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H8ClF4NO.ClH/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8;/h1-6H,19H2;1H
InChIKeyBBBUNESZGCZWJR-UHFFFAOYSA-N
MW342.12 g/mol
LogP5.29
Rot. Bonds2

About 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride (PubChem CID 18525688) has the molecular formula C13H9Cl2F4NO and a molecular weight of 342.12 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride
PubChem CID18525688
Molecular FormulaC13H9Cl2F4NO
Molecular Weight342.12 g/mol
Exact Mass341.00
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
InChIInChI=1S/C13H8ClF4NO.ClH/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8;/h1-6H,19H2;1H
InChIKeyBBBUNESZGCZWJR-UHFFFAOYSA-N
XLogP5.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.12
LogP ≤ 55.29
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 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride (CID 18525688) is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is Cl.Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?
The InChIKey is BBBUNESZGCZWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO.ClH/c14-9-5-7(13(16,17)18)1-4-12(9)20-8-2-3-11(19)10(15)6-8;/h1-6H,19H2;1H.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride?
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride has a molecular weight of 342.12 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoroaniline;hydrochloride is sourced from PubChem (CID 18525688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).