3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline

C19H13BrF8N2O — CID 171780673

IUPAC3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline
SMILESCCCNc1cccc(-c2nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1F
InChIInChI=1S/C19H13BrF8N2O/c1-2-6-29-12-5-3-4-10(14(12)21)16-30-15-11(20)7-9(8-13(15)31-16)17(22,18(23,24)25)19(26,27)28/h3-5,7-8,29H,2,6H2,1H3
InChIKeyNTQNNOHJXINHCS-UHFFFAOYSA-N
MW517.21 g/mol
LogP7.51
Rot. Bonds5

About 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline

3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline (PubChem CID 171780673) has the molecular formula C19H13BrF8N2O and a molecular weight of 517.21 g/mol. Its IUPAC name is 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline.

Molecular Properties

Compound Name3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline
PubChem CID171780673
Molecular FormulaC19H13BrF8N2O
Molecular Weight517.21 g/mol
Exact Mass516.01
IUPAC Name3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline
SMILESCCCNc1cccc(-c2nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1F
InChIInChI=1S/C19H13BrF8N2O/c1-2-6-29-12-5-3-4-10(14(12)21)16-30-15-11(20)7-9(8-13(15)31-16)17(22,18(23,24)25)19(26,27)28/h3-5,7-8,29H,2,6H2,1H3
InChIKeyNTQNNOHJXINHCS-UHFFFAOYSA-N
XLogP7.51
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.21
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline?
The IUPAC name of 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline (CID 171780673) is 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline.
What is the SMILES notation for 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline?
The canonical SMILES for 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline is CCCNc1cccc(-c2nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3o2)c1F.
What is the InChIKey of 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline?
The InChIKey is NTQNNOHJXINHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF8N2O/c1-2-6-29-12-5-3-4-10(14(12)21)16-30-15-11(20)7-9(8-13(15)31-16)17(22,18(23,24)25)19(26,27)28/h3-5,7-8,29H,2,6H2,1H3.
What are the key properties of 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline?
3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline has a molecular weight of 517.21 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3-benzoxazol-2-yl]-2-fluoro-N-propylaniline is sourced from PubChem (CID 171780673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).