N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine

C17H28FN — CID 118312653

IUPACN-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine
SMILESC[C@@H]1C=CC(CCN(C)C[C@H]2CCC=CC2F)CC1
InChIInChI=1S/C17H28FN/c1-14-7-9-15(10-8-14)11-12-19(2)13-16-5-3-4-6-17(16)18/h4,6-7,9,14-17H,3,5,8,10-13H2,1-2H3/t14-,15?,16-,17?/m1/s1
InChIKeyIAYRQURPEHPZQK-KZYLPZIUSA-N
MW265.42 g/mol
LogP4.21
Rot. Bonds5

About N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine

N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine (PubChem CID 118312653) has the molecular formula C17H28FN and a molecular weight of 265.42 g/mol. Its IUPAC name is N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine.

Molecular Properties

Compound NameN-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine
PubChem CID118312653
Molecular FormulaC17H28FN
Molecular Weight265.42 g/mol
Exact Mass265.22
IUPAC NameN-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine
SMILESC[C@@H]1C=CC(CCN(C)C[C@H]2CCC=CC2F)CC1
InChIInChI=1S/C17H28FN/c1-14-7-9-15(10-8-14)11-12-19(2)13-16-5-3-4-6-17(16)18/h4,6-7,9,14-17H,3,5,8,10-13H2,1-2H3/t14-,15?,16-,17?/m1/s1
InChIKeyIAYRQURPEHPZQK-KZYLPZIUSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1-((2,4,6-trimethylcyclohex-3-en-1-yl)methyl)piperidin-1-ium iodide
CID 16189254
3-Cyclohexene-1-methylamine, N,N-diethyl-, hydrochloride
CID 200463
1-Methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidinium
CID 3122280
1-cyclohex-3-en-1-yl-N,N-dimethylmethanamine
CID 200462
N-(3-ethylheptyl)-1,5-difluoro-N-(2-methylpentyl)cyclohexa-2,4-dien-1-amine
CID 17948343
N-(3-ethylheptyl)-1-fluoro-N-methylcyclohexa-2,4-dien-1-amine
CID 23123206
3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,N-dimethylpropan-1-amine
CID 53831859
N,N-diethyl-4-[2-(2-fluorocyclohex-3-en-1-yl)ethyl]cyclohexen-1-amine
CID 89985331
4-(2-fluorocyclohex-3-en-1-yl)-N-methyl-N-propylbutan-2-amine
CID 89985334
4-(4-Fluorocyclohexa-1,3-dien-1-yl)-1-methylpiperidine
CID 118422995
3-[(2,6-Difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1-methylpiperidine
CID 123685991
3-cyclohex-3-en-1-yl-2-fluoro-N-methyl-N-prop-2-ynylpropan-1-amine
CID 129045776

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine?
The IUPAC name of N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine (CID 118312653) is N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine.
What is the SMILES notation for N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine?
The canonical SMILES for N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine is C[C@@H]1C=CC(CCN(C)C[C@H]2CCC=CC2F)CC1.
What is the InChIKey of N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine?
The InChIKey is IAYRQURPEHPZQK-KZYLPZIUSA-N. The full InChI is InChI=1S/C17H28FN/c1-14-7-9-15(10-8-14)11-12-19(2)13-16-5-3-4-6-17(16)18/h4,6-7,9,14-17H,3,5,8,10-13H2,1-2H3/t14-,15?,16-,17?/m1/s1.
What are the key properties of N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine?
N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine has a molecular weight of 265.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-2-fluorocyclohex-3-en-1-yl]methyl]-N-methyl-2-[(4S)-4-methylcyclohex-2-en-1-yl]ethanamine is sourced from PubChem (CID 118312653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).