(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C15H20BrFN2O — CID 167312108

IUPAC(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(C)C)CC2)c(F)cc1Br
InChIInChI=1S/C15H20BrFN2O/c1-10(2)18-4-6-19(7-5-18)15(20)12-8-11(3)13(16)9-14(12)17/h8-10H,4-7H2,1-3H3
InChIKeyAEZOTOVUHJOIOT-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.06
Rot. Bonds2

About (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 167312108) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID167312108
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(C(C)C)CC2)c(F)cc1Br
InChIInChI=1S/C15H20BrFN2O/c1-10(2)18-4-6-19(7-5-18)15(20)12-8-11(3)13(16)9-14(12)17/h8-10H,4-7H2,1-3H3
InChIKeyAEZOTOVUHJOIOT-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(5-bromo-2-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 146171182
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994516
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]propanoic acid
CID 62317604
2-[4-(2-fluoro-5-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 62516519
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 106839331
2-amino-1-(4-bromo-2-fluoro-5-methylphenyl)propan-1-one
CID 84806363
(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175179694
(5-bromonaphthalen-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171661821
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
(4-bromo-2-fluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 167312115

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 167312108) is (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(C(C)C)CC2)c(F)cc1Br.
What is the InChIKey of (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is AEZOTOVUHJOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-10(2)18-4-6-19(7-5-18)15(20)12-8-11(3)13(16)9-14(12)17/h8-10H,4-7H2,1-3H3.
What are the key properties of (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 343.24 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 167312108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).