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

C12H21F3N2 — CID 114490160

IUPAC3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine
SMILESCCC(N)(CC)CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-3-11(16,4-2)9-17-7-5-10(6-8-17)12(13,14)15/h5H,3-4,6-9,16H2,1-2H3
InChIKeyZYHKMDHVZJTGPT-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.70
Rot. Bonds4

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

3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine (PubChem CID 114490160) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine
PubChem CID114490160
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine
SMILESCCC(N)(CC)CN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-3-11(16,4-2)9-17-7-5-10(6-8-17)12(13,14)15/h5H,3-4,6-9,16H2,1-2H3
InChIKeyZYHKMDHVZJTGPT-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-propylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 106976554
4,4,4-trifluoro-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
CID 113591603
2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-amine
CID 113591675
2-cyclopropyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-amine
CID 113591680
3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-2-amine
CID 113591683
2-ethyl-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-amine
CID 113591687
N-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butan-2-amine
CID 113591689
1-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]cyclopentan-1-amine
CID 113591694
2-methyl-N-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]propan-1-amine
CID 113591733
N,3-dimethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-amine
CID 113591737
N-ethyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
CID 113591742
2,2,2-trifluoro-N-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]ethanamine
CID 114410880

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine?
The IUPAC name of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine (CID 114490160) is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine?
The canonical SMILES for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine is CCC(N)(CC)CN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine?
The InChIKey is ZYHKMDHVZJTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-3-11(16,4-2)9-17-7-5-10(6-8-17)12(13,14)15/h5H,3-4,6-9,16H2,1-2H3.
What are the key properties of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine?
3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine has a molecular weight of 250.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]pentan-3-amine is sourced from PubChem (CID 114490160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).