N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C16H27F3N2 — CID 103276529

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCC1=CC(C)CC(CNCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H27F3N2/c1-12-5-13(2)7-15(6-12)9-20-8-14-3-4-21(10-14)11-16(17,18)19/h5,12,14-15,20H,3-4,6-11H2,1-2H3
InChIKeyCWIAFLZDKCUPSZ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.45
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 103276529) has the molecular formula C16H27F3N2 and a molecular weight of 304.40 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID103276529
Molecular FormulaC16H27F3N2
Molecular Weight304.40 g/mol
Exact Mass304.21
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESCC1=CC(C)CC(CNCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C16H27F3N2/c1-12-5-13(2)7-15(6-12)9-20-8-14-3-4-21(10-14)11-16(17,18)19/h5,12,14-15,20H,3-4,6-11H2,1-2H3
InChIKeyCWIAFLZDKCUPSZ-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine 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

(2Z)-5-fluoro-2-(1-fluoroethylidene)-N-methyl-1-(1-methylpyrrolidin-3-yl)hex-5-en-1-amine
CID 131969264
(11E)-6-fluoro-2-prop-1-en-2-yl-4,8-diazabicyclo[11.1.1]pentadeca-1(14),11-diene
CID 134321892
2-[4-(1,1-Difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine
CID 145012032
7,7,7-trifluoro-N-[[5-(4-methylpent-3-enyl)pyrrolidin-3-yl]methyl]-6-(trifluoromethyl)hept-5-en-2-amine
CID 145111176
N-[[(1S,6S)-6-methyl-3-(trifluoromethyl)cyclohex-2-en-1-yl]methyl]ethanamine
CID 163500206
(4,6-Difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine
CID 163864428
(E)-N-methyl-N-[2-[3-(trifluoromethyl)pyrrolidin-2-yl]ethyl]pent-3-en-1-amine
CID 172335441
3-[5-(Trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
CID 44460827
1-cyclohex-3-en-1-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 54927121
N-methyl-2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]ethanamine
CID 84025677
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2,2,2-trifluoroethanamine
CID 103275921
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103276776

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 103276529) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is CC1=CC(C)CC(CNCC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is CWIAFLZDKCUPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2/c1-12-5-13(2)7-15(6-12)9-20-8-14-3-4-21(10-14)11-16(17,18)19/h5,12,14-15,20H,3-4,6-11H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 304.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 103276529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).