7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine

C16H11F5N2O2 — CID 89459643

IUPAC7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine
SMILESCC(F)(F)C(F)(F)Oc1cccc(Nc2noc3c(F)cccc23)c1
InChIInChI=1S/C16H11F5N2O2/c1-15(18,19)16(20,21)24-10-5-2-4-9(8-10)22-14-11-6-3-7-12(17)13(11)25-23-14/h2-8H,1H3,(H,22,23)
InChIKeyHYUHBKNCZYHOIJ-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.34
Rot. Bonds5

About 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine

7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 89459643) has the molecular formula C16H11F5N2O2 and a molecular weight of 358.27 g/mol. Its IUPAC name is 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine
PubChem CID89459643
Molecular FormulaC16H11F5N2O2
Molecular Weight358.27 g/mol
Exact Mass358.07
IUPAC Name7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine
SMILESCC(F)(F)C(F)(F)Oc1cccc(Nc2noc3c(F)cccc23)c1
InChIInChI=1S/C16H11F5N2O2/c1-15(18,19)16(20,21)24-10-5-2-4-9(8-10)22-14-11-6-3-7-12(17)13(11)25-23-14/h2-8H,1H3,(H,22,23)
InChIKeyHYUHBKNCZYHOIJ-UHFFFAOYSA-N
XLogP5.34
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-6-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 146484443
7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-amine
CID 146522930
7-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
CID 44626307
5-(2,3-difluorophenyl)-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 162637331
5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155527
6-chloro-N-[3-(trifluoromethoxy)phenyl]pyridazin-3-amine
CID 43151729
5-N-(2-fluorophenyl)-6-N-(3-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 142482684
3-bromo-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 105367581
6-chloro-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 63736450
2-N-[3-(trifluoromethoxy)phenyl]pyridine-2,3-diamine
CID 29067513
3-bromo-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 63462667
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine (CID 89459643) is 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine is CC(F)(F)C(F)(F)Oc1cccc(Nc2noc3c(F)cccc23)c1.
What is the InChIKey of 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is HYUHBKNCZYHOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O2/c1-15(18,19)16(20,21)24-10-5-2-4-9(8-10)22-14-11-6-3-7-12(17)13(11)25-23-14/h2-8H,1H3,(H,22,23).
What are the key properties of 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine?
7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 358.27 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[3-(1,1,2,2-tetrafluoropropoxy)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 89459643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).