4-phenoxy-2,3-bis(trifluoromethyl)aniline

C14H9F6NO — CID 57146351

IUPAC4-phenoxy-2,3-bis(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2
InChIKeyZROBYNGRZAYHBK-UHFFFAOYSA-N
MW321.22 g/mol
LogP5.10
Rot. Bonds2

About 4-phenoxy-2,3-bis(trifluoromethyl)aniline

4-phenoxy-2,3-bis(trifluoromethyl)aniline (PubChem CID 57146351) has the molecular formula C14H9F6NO and a molecular weight of 321.22 g/mol. Its IUPAC name is 4-phenoxy-2,3-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-phenoxy-2,3-bis(trifluoromethyl)aniline
PubChem CID57146351
Molecular FormulaC14H9F6NO
Molecular Weight321.22 g/mol
Exact Mass321.06
IUPAC Name4-phenoxy-2,3-bis(trifluoromethyl)aniline
SMILESNc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2
InChIKeyZROBYNGRZAYHBK-UHFFFAOYSA-N
XLogP5.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-aminophenoxy)-2,3-bis(trifluoromethyl)phenoxy]aniline
CID 141170037
4-[3-(4-aminophenoxy)-2-(trifluoromethyl)phenoxy]aniline
CID 18691848
3-[4-[2-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)aniline
CID 21463822
2,5-diphenoxybenzene-1,4-diamine
CID 139696987
3-[3-[3-amino-2,6-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)phenoxy]-2,4-bis(trifluoromethyl)aniline
CID 18691783
2-[(8R,8aS)-2-[6-amino-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]isoindole-1,3-dione
CID 167170991
2-methyl-3-phenoxyaniline;hydrochloride
CID 142758143
4-iodo-2,3-bis(trifluoromethyl)aniline
CID 119023221
9H-fluorene-2,7-diamine;4-phenoxy-3-(trifluoromethyl)aniline
CID 175585193
1-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-2,3-bis(trifluoromethyl)phenoxy]phenyl]pyrrole-2,5-dione
CID 141170020
6-phenoxybenzene-1,2,4-triamine
CID 139667356
5-chloro-4-fluoro-2-phenoxyaniline
CID 66078478

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
The IUPAC name of 4-phenoxy-2,3-bis(trifluoromethyl)aniline (CID 57146351) is 4-phenoxy-2,3-bis(trifluoromethyl)aniline.
What is the SMILES notation for 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
The canonical SMILES for 4-phenoxy-2,3-bis(trifluoromethyl)aniline is Nc1ccc(Oc2ccccc2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
The InChIKey is ZROBYNGRZAYHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6NO/c15-13(16,17)11-9(21)6-7-10(12(11)14(18,19)20)22-8-4-2-1-3-5-8/h1-7H,21H2.
What are the key properties of 4-phenoxy-2,3-bis(trifluoromethyl)aniline?
4-phenoxy-2,3-bis(trifluoromethyl)aniline has a molecular weight of 321.22 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-2,3-bis(trifluoromethyl)aniline is sourced from PubChem (CID 57146351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).