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

C13H16BrFN2O — CID 79879444

IUPAC(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2F)CCC1N
InChIInChI=1S/C13H16BrFN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyQXQLPJBYDWPPKB-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.40
Rot. Bonds1

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

(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone (PubChem CID 79879444) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
PubChem CID79879444
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2F)CCC1N
InChIInChI=1S/C13H16BrFN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7,16H2,1H3
InChIKeyQXQLPJBYDWPPKB-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 103807096
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone;hydrochloride
CID 119592450
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
(5-bromo-2-fluorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678705
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 113402341
(4-bromo-2-fluorophenyl)-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methanone
CID 79026053
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone
CID 115737432
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-6-fluorophenyl)methanone;hydrochloride
CID 119592569

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone (CID 79879444) is (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone is CC1CN(C(=O)c2ccc(Br)cc2F)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone?
The InChIKey is QXQLPJBYDWPPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7,16H2,1H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone is sourced from PubChem (CID 79879444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).