(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone

C12H12BrClFNO — CID 164894050

IUPAC(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1c(F)ccc(Br)c1Cl)N1CCCCC1
InChIInChI=1S/C12H12BrClFNO/c13-8-4-5-9(15)10(11(8)14)12(17)16-6-2-1-3-7-16/h4-5H,1-3,6-7H2
InChIKeyHUBXBQLHSULTBF-UHFFFAOYSA-N
MW320.59 g/mol
LogP3.87
Rot. Bonds1

About (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone

(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone (PubChem CID 164894050) has the molecular formula C12H12BrClFNO and a molecular weight of 320.59 g/mol. Its IUPAC name is (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone
PubChem CID164894050
Molecular FormulaC12H12BrClFNO
Molecular Weight320.59 g/mol
Exact Mass318.98
IUPAC Name(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone
SMILESO=C(c1c(F)ccc(Br)c1Cl)N1CCCCC1
InChIInChI=1S/C12H12BrClFNO/c13-8-4-5-9(15)10(11(8)14)12(17)16-6-2-1-3-7-16/h4-5H,1-3,6-7H2
InChIKeyHUBXBQLHSULTBF-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
(2-bromo-5-fluorophenyl)-piperidin-1-ylmethanone
CID 24691759
azocan-1-yl-(5-bromo-2-fluorophenyl)methanone
CID 28801538
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
3-(azepane-1-carbonyl)-2,4-difluorobenzenesulfonamide
CID 62090446
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
2-amino-1-(3-bromo-2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 122361063
(2-bromo-5-fluorophenyl)-pyrrolidin-1-ylmethanone
CID 24709222
(4-bromo-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 171382979
(2,3,4,5,6-pentafluorophenyl)-pyrrolidin-1-ylmethanone
CID 2169089
(2-amino-6-fluoro-3-nitrophenyl)-piperidin-1-ylmethanone
CID 107122901

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone?
The IUPAC name of (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone (CID 164894050) is (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone is O=C(c1c(F)ccc(Br)c1Cl)N1CCCCC1.
What is the InChIKey of (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone?
The InChIKey is HUBXBQLHSULTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO/c13-8-4-5-9(15)10(11(8)14)12(17)16-6-2-1-3-7-16/h4-5H,1-3,6-7H2.
What are the key properties of (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone?
(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone has a molecular weight of 320.59 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 164894050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).