4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline

C13H6F4N2O — CID 11129738

IUPAC4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
SMILESNc1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F
InChIInChI=1S/C13H6F4N2O/c14-8-7(9(15)11(17)12(18)10(8)16)13-19-5-3-1-2-4-6(5)20-13/h1-4H,18H2
InChIKeyGJOBOVOOONQSIB-UHFFFAOYSA-N
MW282.20 g/mol
LogP3.63
Rot. Bonds1

About 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline

4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline (PubChem CID 11129738) has the molecular formula C13H6F4N2O and a molecular weight of 282.20 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
PubChem CID11129738
Molecular FormulaC13H6F4N2O
Molecular Weight282.20 g/mol
Exact Mass282.04
IUPAC Name4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
SMILESNc1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F
InChIInChI=1S/C13H6F4N2O/c14-8-7(9(15)11(17)12(18)10(8)16)13-19-5-3-1-2-4-6(5)20-13/h1-4H,18H2
InChIKeyGJOBOVOOONQSIB-UHFFFAOYSA-N
XLogP3.63
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4-trifluorophenyl)-1,3-benzoxazole
CID 22625179
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667
2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 165045125
N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
CID 102373392
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-(2,3,4,5,6-pentafluorophenyl)-[1,3]oxazolo[4,5-b]pyridine
CID 91678562
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
3-(1,3-benzoxazol-2-yl)pyrazin-2-amine
CID 67388669
2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
CID 139662329
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one
CID 138705356
2-pyridin-4-yl-1,3-benzoxazole
CID 16804

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline (CID 11129738) is 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline is Nc1c(F)c(F)c(-c2nc3ccccc3o2)c(F)c1F.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline?
The InChIKey is GJOBOVOOONQSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O/c14-8-7(9(15)11(17)12(18)10(8)16)13-19-5-3-1-2-4-6(5)20-13/h1-4H,18H2.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline?
4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline has a molecular weight of 282.20 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 11129738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).