4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride

C14H11ClF6N2O — CID 22906581

IUPAC4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N2O.ClH/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20;/h1-6H,21-22H2;1H
InChIKeyPNHTZOAUASCDDK-UHFFFAOYSA-N
MW372.70 g/mol
LogP5.10
Rot. Bonds2

About 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride

4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride (PubChem CID 22906581) has the molecular formula C14H11ClF6N2O and a molecular weight of 372.70 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
PubChem CID22906581
Molecular FormulaC14H11ClF6N2O
Molecular Weight372.70 g/mol
Exact Mass372.05
IUPAC Name4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F6N2O.ClH/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20;/h1-6H,21-22H2;1H
InChIKeyPNHTZOAUASCDDK-UHFFFAOYSA-N
XLogP5.10
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenoxy]-3-(trifluoromethyl)aniline;4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-3-(trifluoromethyl)aniline
CID 19805070
4-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]-N-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]anilino]phenoxy]-3-(trifluoromethyl)aniline
CID 90293468
4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
CID 18793542
4-(2-iodophenoxy)-3-(trifluoromethyl)aniline
CID 55191480
4-[2-[4-amino-2-(trifluoromethyl)phenoxy]-4-tert-butylphenoxy]-3-(trifluoromethyl)aniline
CID 102252770
4-[4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-3-(trifluoromethyl)aniline
CID 54530043
4-[4-[4-amino-2-(trifluoromethyl)phenoxy]-2,3,5-trimethylphenoxy]-3-(trifluoromethyl)aniline
CID 141306794
4-[2-chloro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)aniline
CID 87205815
2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 107711923
4-[(5-fluoro-2-pyridinyl)oxy]-3-(trifluoromethyl)aniline
CID 61389468
4-(methoxymethoxy)-3-(trifluoromethyl)aniline
CID 65365194
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride (CID 22906581) is 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride is Cl.Nc1ccc(Oc2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is PNHTZOAUASCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O.ClH/c15-13(16,17)9-5-7(21)1-3-11(9)23-12-4-2-8(22)6-10(12)14(18,19)20;/h1-6H,21-22H2;1H.
What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride?
4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 372.70 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 22906581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).