(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone

C17H19FN3O+ — CID 3683624

IUPAC(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccn2)CC1
InChIInChI=1S/C17H18FN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2/p+1
InChIKeyVBHDSELGTWILCN-UHFFFAOYSA-O
MW300.36 g/mol
LogP0.76
Rot. Bonds3

About (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone

(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 3683624) has the molecular formula C17H19FN3O+ and a molecular weight of 300.36 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID3683624
Molecular FormulaC17H19FN3O+
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccn2)CC1
InChIInChI=1S/C17H18FN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2/p+1
InChIKeyVBHDSELGTWILCN-UHFFFAOYSA-O
XLogP0.76
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 4755342
[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
CID 2165679
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(3-fluorophenyl)-[4-methyl-4-[(3R)-3-(pyridin-2-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 124985103
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
[4-(2-chloroethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 39161614
(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
CID 4744206
[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 4742783
2-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083234
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 3683624) is (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccn2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is VBHDSELGTWILCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2/p+1.
What are the key properties of (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone?
(3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 300.36 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 3683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).