3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole

C12H12ClFN2O — CID 89080294

IUPAC3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cl)CC3)noc2c1
InChIInChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2
InChIKeyXMOVSFJSCFWUMK-UHFFFAOYSA-N
MW254.69 g/mol
LogP3.30
Rot. Bonds1

About 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole

3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole (PubChem CID 89080294) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
PubChem CID89080294
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
SMILESFc1ccc2c(C3CCN(Cl)CC3)noc2c1
InChIInChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2
InChIKeyXMOVSFJSCFWUMK-UHFFFAOYSA-N
XLogP3.30
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
6-fluoro-3-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,2-benzoxazole
CID 163344185
(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
CID 67070819
6-fluoro-3-(1-methylpiperidin-4-yl)-1,2-benzoxazole;6-fluoro-3-piperidin-4-yl-1,2-benzoxazole;methane;hydrochloride
CID 159928028
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2-benzoxazole
CID 138038779
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 66549068
4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 25206209
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 155980403

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole (CID 89080294) is 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole is Fc1ccc2c(C3CCN(Cl)CC3)noc2c1.
What is the InChIKey of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
The InChIKey is XMOVSFJSCFWUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c13-16-5-3-8(4-6-16)12-10-2-1-9(14)7-11(10)17-15-12/h1-2,7-8H,3-6H2.
What are the key properties of 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole?
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole has a molecular weight of 254.69 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 89080294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).