(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone

C18H26FN2O+ — CID 6939933

IUPAC(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESC[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C18H25FN2O/c1-14-4-2-7-17(12-14)20-8-10-21(11-9-20)18(22)15-5-3-6-16(19)13-15/h3,5-6,13-14,17H,2,4,7-12H2,1H3/p+1/t14-,17+/m0/s1
InChIKeyLJHBSECKCFHWQS-WMLDXEAASA-O
MW305.42 g/mol
LogP1.75
Rot. Bonds2

About (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone

(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (PubChem CID 6939933) has the molecular formula C18H26FN2O+ and a molecular weight of 305.42 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
PubChem CID6939933
Molecular FormulaC18H26FN2O+
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
SMILESC[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIInChI=1S/C18H25FN2O/c1-14-4-2-7-17(12-14)20-8-10-21(11-9-20)18(22)15-5-3-6-16(19)13-15/h3,5-6,13-14,17H,2,4,7-12H2,1H3/p+1/t14-,17+/m0/s1
InChIKeyLJHBSECKCFHWQS-WMLDXEAASA-O
XLogP1.75
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone with MolForge

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Related Compounds

(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
CID 4744206
[4-[(1S,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944868
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 6944865
[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 7333419
(2,6-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6937136
(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
(2,3-dimethoxyphenyl)-[4-[(1R,3R)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939919
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
3-fluoro-N-[(4R)-1-(3-fluorobenzoyl)azepan-4-yl]-N-methylbenzamide
CID 97060954
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone (CID 6939933) is (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is C[C@H]1CCC[C@@H]([NH+]2CCN(C(=O)c3cccc(F)c3)CC2)C1.
What is the InChIKey of (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is LJHBSECKCFHWQS-WMLDXEAASA-O. The full InChI is InChI=1S/C18H25FN2O/c1-14-4-2-7-17(12-14)20-8-10-21(11-9-20)18(22)15-5-3-6-16(19)13-15/h3,5-6,13-14,17H,2,4,7-12H2,1H3/p+1/t14-,17+/m0/s1.
What are the key properties of (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone?
(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 305.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 6939933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).