2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole

C29H16F6N2O2 — CID 12537785

IUPAC2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)C(c1ccc(-c2nc3ccccc3o2)cc1)(c1ccc(-c2nc3ccccc3o2)cc1)C(F)(F)F
InChIInChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,19-13-9-17(10-14-19)25-36-21-5-1-3-7-23(21)38-25)20-15-11-18(12-16-20)26-37-22-6-2-4-8-24(22)39-26/h1-16H
InChIKeyMEWJBHOJADHCJW-UHFFFAOYSA-N
MW538.45 g/mol
LogP8.71
Rot. Bonds4

About 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole

2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 12537785) has the molecular formula C29H16F6N2O2 and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole
PubChem CID12537785
Molecular FormulaC29H16F6N2O2
Molecular Weight538.45 g/mol
Exact Mass538.11
IUPAC Name2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole
SMILESFC(F)(F)C(c1ccc(-c2nc3ccccc3o2)cc1)(c1ccc(-c2nc3ccccc3o2)cc1)C(F)(F)F
InChIInChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,19-13-9-17(10-14-19)25-36-21-5-1-3-7-23(21)38-25)20-15-11-18(12-16-20)26-37-22-6-2-4-8-24(22)39-26/h1-16H
InChIKeyMEWJBHOJADHCJW-UHFFFAOYSA-N
XLogP8.71
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
Fluorescent brightener 367
CID 78769
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2-(2'-Methylphenyl)benzoxazole
CID 154899
Dimethyl-POPOP
CID 76491
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
2-(4-Tert-butylphenyl)-1,3-benzoxazol-5-amine
CID 721881

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole (CID 12537785) is 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole is FC(F)(F)C(c1ccc(-c2nc3ccccc3o2)cc1)(c1ccc(-c2nc3ccccc3o2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is MEWJBHOJADHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2O2/c30-28(31,32)27(29(33,34)35,19-13-9-17(10-14-19)25-36-21-5-1-3-7-23(21)38-25)20-15-11-18(12-16-20)26-37-22-6-2-4-8-24(22)39-26/h1-16H.
What are the key properties of 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 538.45 g/mol, XLogP of 8.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 12537785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).