N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

C12H19F4N — CID 114169091

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCC1=CC(C)CC(CNCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H19F4N/c1-8-3-9(2)5-10(4-8)6-17-7-12(15,16)11(13)14/h3,8,10-11,17H,4-7H2,1-2H3
InChIKeyWIEUGWJXPMPZAL-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.47
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 114169091) has the molecular formula C12H19F4N and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID114169091
Molecular FormulaC12H19F4N
Molecular Weight253.28 g/mol
Exact Mass253.15
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
SMILESCC1=CC(C)CC(CNCC(F)(F)C(F)F)C1
InChIInChI=1S/C12H19F4N/c1-8-3-9(2)5-10(4-8)6-17-7-12(15,16)11(13)14/h3,8,10-11,17H,4-7H2,1-2H3
InChIKeyWIEUGWJXPMPZAL-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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
[(2,6-Dimethylcyclohex-2-en-1-yl)methyl](methyl)amine
CID 130645649
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
4-(4-Fluorocyclohexen-1-yl)piperidine
CID 89168221
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225
(2R)-2-[5-(fluoromethyl)-2,5-dihydro-1H-pyrrol-2-yl]-4-(trifluoromethyl)cyclohex-3-en-1-amine
CID 90434015
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
4-ethyl-2-(1-fluoro-2-methylprop-2-enyl)-N-methylhept-4-en-1-amine
CID 123263201
7-(fluoromethyl)-N,2,8-trimethylnon-6-en-1-amine
CID 123264703

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine (CID 114169091) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine is CC1=CC(C)CC(CNCC(F)(F)C(F)F)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is WIEUGWJXPMPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F4N/c1-8-3-9(2)5-10(4-8)6-17-7-12(15,16)11(13)14/h3,8,10-11,17H,4-7H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 253.28 g/mol, XLogP of 3.47, 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]-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 114169091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).