2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine

C12H21F3N2 — CID 114490140

IUPAC2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
SMILESCC(CN)CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-10(9-16)3-2-6-17-7-4-11(5-8-17)12(13,14)15/h4,10H,2-3,5-9,16H2,1H3
InChIKeyPLLVEKYEYAHTQN-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.56
Rot. Bonds5

About 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine

2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine (PubChem CID 114490140) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine.

Molecular Properties

Compound Name2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
PubChem CID114490140
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
SMILESCC(CN)CCCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-10(9-16)3-2-6-17-7-4-11(5-8-17)12(13,14)15/h4,10H,2-3,5-9,16H2,1H3
InChIKeyPLLVEKYEYAHTQN-UHFFFAOYSA-N
XLogP2.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine?
The IUPAC name of 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine (CID 114490140) is 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine.
What is the SMILES notation for 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine?
The canonical SMILES for 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine is CC(CN)CCCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine?
The InChIKey is PLLVEKYEYAHTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-10(9-16)3-2-6-17-7-4-11(5-8-17)12(13,14)15/h4,10H,2-3,5-9,16H2,1H3.
What are the key properties of 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine?
2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine has a molecular weight of 250.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine is sourced from PubChem (CID 114490140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).