(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C13H15BrFNO2 — CID 102958136

IUPAC(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(F)c2Br)CC1O
InChIInChI=1S/C13H15BrFNO2/c1-8-5-6-16(7-11(8)17)13(18)9-3-2-4-10(15)12(9)14/h2-4,8,11,17H,5-7H2,1H3
InChIKeyXKFGWJUOLQKYSN-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.43
Rot. Bonds1

About (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102958136) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID102958136
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cccc(F)c2Br)CC1O
InChIInChI=1S/C13H15BrFNO2/c1-8-5-6-16(7-11(8)17)13(18)9-3-2-4-10(15)12(9)14/h2-4,8,11,17H,5-7H2,1H3
InChIKeyXKFGWJUOLQKYSN-UHFFFAOYSA-N
XLogP2.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-hydroxy-4-methylpiperidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 103900375
(2-bromo-3-fluorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646777
(2-chloro-3-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680247
(2-amino-3-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954888
(2-bromo-3-fluorophenyl)-(2,5-dihydropyrrol-1-yl)methanone
CID 131086480
(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 104580882
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
(3S,4S)-1-(3-fluoro-2-methylbenzoyl)-3-methylpiperidine-4-carboxylic acid
CID 154842624
2-fluoro-N-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 103901184
(3-amino-2-bromophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102955000

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 102958136) is (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cccc(F)c2Br)CC1O.
What is the InChIKey of (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is XKFGWJUOLQKYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8-5-6-16(7-11(8)17)13(18)9-3-2-4-10(15)12(9)14/h2-4,8,11,17H,5-7H2,1H3.
What are the key properties of (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 316.17 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-fluorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102958136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).