3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole

C18H16F3N3O — CID 171704882

IUPAC3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-17(15(21)9-12)24-7-5-23(6-8-24)11-16-14-3-1-13(20)10-18(14)25-22-16/h1-4,9-10H,5-8,11H2
InChIKeyRCTOUJQQBRHHKD-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.57
Rot. Bonds3

About 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole

3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole (PubChem CID 171704882) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
PubChem CID171704882
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
SMILESFc1ccc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(F)c1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-17(15(21)9-12)24-7-5-23(6-8-24)11-16-14-3-1-13(20)10-18(14)25-22-16/h1-4,9-10H,5-8,11H2
InChIKeyRCTOUJQQBRHHKD-UHFFFAOYSA-N
XLogP3.57
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-3-[[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171997189
6-fluoro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171996239
6-fluoro-3-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171997354
5-chloro-6-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 171997446
6-fluoro-3-[(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2-benzoxazole
CID 171998313
6-fluoro-3-[[4-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998206
3-[[4-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171999160
2-[4-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 171996006
6-fluoro-3-[[4-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-benzoxazole
CID 171998463
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
6-fluoro-3-[[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,2-benzoxazole
CID 171995587
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole (CID 171704882) is 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole is Fc1ccc(N2CCN(Cc3noc4cc(F)ccc34)CC2)c(F)c1.
What is the InChIKey of 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
The InChIKey is RCTOUJQQBRHHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-12-2-4-17(15(21)9-12)24-7-5-23(6-8-24)11-16-14-3-1-13(20)10-18(14)25-22-16/h1-4,9-10H,5-8,11H2.
What are the key properties of 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole?
3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole has a molecular weight of 347.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 171704882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).