(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

C19H22FN2O+ — CID 4742848

IUPAC(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O/c1-15-4-2-3-5-17(15)14-21-10-12-22(13-11-21)19(23)16-6-8-18(20)9-7-16/h2-9H,10-14H2,1H3/p+1
InChIKeyDKYJSJGXZRTZSE-UHFFFAOYSA-O
MW313.40 g/mol
LogP1.68
Rot. Bonds3

About (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone

(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4742848) has the molecular formula C19H22FN2O+ and a molecular weight of 313.40 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4742848
Molecular FormulaC19H22FN2O+
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21FN2O/c1-15-4-2-3-5-17(15)14-21-10-12-22(13-11-21)19(23)16-6-8-18(20)9-7-16/h2-9H,10-14H2,1H3/p+1
InChIKeyDKYJSJGXZRTZSE-UHFFFAOYSA-O
XLogP1.68
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3685040
(4-fluorophenyl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4753830
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8641692
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
(2-methoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4215728
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
[3-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]phenyl]urea
CID 9162581
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9162744
(5-chlorothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642179
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8688434

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4742848) is (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is DKYJSJGXZRTZSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN2O/c1-15-4-2-3-5-17(15)14-21-10-12-22(13-11-21)19(23)16-6-8-18(20)9-7-16/h2-9H,10-14H2,1H3/p+1.
What are the key properties of (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).