N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine

C13H22F3N — CID 103276982

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC1=CC(C)CC(CNCCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N/c1-10-6-11(2)8-12(7-10)9-17-5-3-4-13(14,15)16/h6,10,12,17H,3-5,7-9H2,1-2H3
InChIKeyVSBXWEHYJUIDJO-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.91
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 103276982) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID103276982
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESCC1=CC(C)CC(CNCCCC(F)(F)F)C1
InChIInChI=1S/C13H22F3N/c1-10-6-11(2)8-12(7-10)9-17-5-3-4-13(14,15)16/h6,10,12,17H,3-5,7-9H2,1-2H3
InChIKeyVSBXWEHYJUIDJO-UHFFFAOYSA-N
XLogP3.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)methanamine
CID 2855350
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
[(2,6-Dimethylcyclohex-2-en-1-yl)methyl](methyl)amine
CID 130645649
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
4-(4-Fluorocyclohexen-1-yl)piperidine
CID 89168221
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
6-(4-Fluoro-5-methylcyclohex-2-en-1-yl)-5-methyl-1,2,3,6-tetrahydropyridine
CID 118448092

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine (CID 103276982) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine is CC1=CC(C)CC(CNCCCC(F)(F)F)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is VSBXWEHYJUIDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N/c1-10-6-11(2)8-12(7-10)9-17-5-3-4-13(14,15)16/h6,10,12,17H,3-5,7-9H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 249.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 103276982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).