2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine

C22H38F3N — CID 166734932

IUPAC2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine
SMILESCCCC(N)CC(CC1(CC)C(C2CCC(C)C2)=CCC1C)C(F)(F)F
InChIInChI=1S/C22H38F3N/c1-5-7-19(26)13-18(22(23,24)25)14-21(6-2)16(4)9-11-20(21)17-10-8-15(3)12-17/h11,15-19H,5-10,12-14,26H2,1-4H3
InChIKeyRESDNLHJINFPGS-UHFFFAOYSA-N
MW373.55 g/mol
LogP6.87
Rot. Bonds8

About 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine

2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine (PubChem CID 166734932) has the molecular formula C22H38F3N and a molecular weight of 373.55 g/mol. Its IUPAC name is 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine.

Molecular Properties

Compound Name2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine
PubChem CID166734932
Molecular FormulaC22H38F3N
Molecular Weight373.55 g/mol
Exact Mass373.30
IUPAC Name2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine
SMILESCCCC(N)CC(CC1(CC)C(C2CCC(C)C2)=CCC1C)C(F)(F)F
InChIInChI=1S/C22H38F3N/c1-5-7-19(26)13-18(22(23,24)25)14-21(6-2)16(4)9-11-20(21)17-10-8-15(3)12-17/h11,15-19H,5-10,12-14,26H2,1-4H3
InChIKeyRESDNLHJINFPGS-UHFFFAOYSA-N
XLogP6.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine?
The IUPAC name of 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine (CID 166734932) is 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine.
What is the SMILES notation for 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine?
The canonical SMILES for 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine is CCCC(N)CC(CC1(CC)C(C2CCC(C)C2)=CCC1C)C(F)(F)F.
What is the InChIKey of 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine?
The InChIKey is RESDNLHJINFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F3N/c1-5-7-19(26)13-18(22(23,24)25)14-21(6-2)16(4)9-11-20(21)17-10-8-15(3)12-17/h11,15-19H,5-10,12-14,26H2,1-4H3.
What are the key properties of 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine?
2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine has a molecular weight of 373.55 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-methyl-2-(3-methylcyclopentyl)cyclopent-2-en-1-yl]methyl]-1,1,1-trifluoroheptan-4-amine is sourced from PubChem (CID 166734932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).