[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone

C24H22BrFN2O — CID 46100068

IUPAC[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrFN2O/c25-21-10-6-19(7-11-21)23(18-4-2-1-3-5-18)27-14-16-28(17-15-27)24(29)20-8-12-22(26)13-9-20/h1-13,23H,14-17H2
InChIKeyBTMXIGWEWTZPCV-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.14
Rot. Bonds4

About [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone

[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone (PubChem CID 46100068) has the molecular formula C24H22BrFN2O and a molecular weight of 453.36 g/mol. Its IUPAC name is [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
PubChem CID46100068
Molecular FormulaC24H22BrFN2O
Molecular Weight453.36 g/mol
Exact Mass452.09
IUPAC Name[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIInChI=1S/C24H22BrFN2O/c25-21-10-6-19(7-11-21)23(18-4-2-1-3-5-18)27-14-16-28(17-15-27)24(29)20-8-12-22(26)13-9-20/h1-13,23H,14-17H2
InChIKeyBTMXIGWEWTZPCV-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 92769694
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92767649
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769109
(4-benzhydrylpiperazin-1-yl)-(3,5-difluorophenyl)methanone
CID 9337064
(2-fluorophenyl)-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100028
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784
[4-[(S)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 92771946
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
3-[4-[(4-bromophenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 46099707
[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92769784

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone (CID 46100068) is [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is BTMXIGWEWTZPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O/c25-21-10-6-19(7-11-21)23(18-4-2-1-3-5-18)27-14-16-28(17-15-27)24(29)20-8-12-22(26)13-9-20/h1-13,23H,14-17H2.
What are the key properties of [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone?
[4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 453.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 46100068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).