[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone

C12H21FN2O — CID 129349020

IUPAC[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCC[C@H](F)C2)CC1
InChIInChI=1S/C12H21FN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyCBMLTOWRQHJJRJ-QWRGUYRKSA-N
MW228.31 g/mol
LogP1.29
Rot. Bonds1

About [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone

[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 129349020) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID129349020
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CCC[C@H](F)C2)CC1
InChIInChI=1S/C12H21FN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyCBMLTOWRQHJJRJ-QWRGUYRKSA-N
XLogP1.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 11890050
1-(3-fluorocyclohexanecarbonyl)-3-methylpiperidine-4-carboxylic acid
CID 122129406
(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122126142
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
tert-butyl N-[(1R,3S)-3-(4-methylpiperazine-1-carbonyl)cyclohexyl]carbamate
CID 129306101
[(1R,3S)-3-aminocyclohexyl]-(4-fluoropiperidin-1-yl)methanone;hydrochloride
CID 154910496
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 109146216
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 139534269

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 129349020) is [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CCC[C@H](F)C2)CC1.
What is the InChIKey of [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CBMLTOWRQHJJRJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-14-5-7-15(8-6-14)12(16)10-3-2-4-11(13)9-10/h10-11H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone?
[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 228.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 129349020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).