2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C11H17F3N2O — CID 114489814

IUPAC2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-7,15H2,1H3
InChIKeyWHUSQSKGTWCPDL-UHFFFAOYSA-N
MW250.26 g/mol
LogP1.69
Rot. Bonds3

About 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489814) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114489814
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(CN)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-7,15H2,1H3
InChIKeyWHUSQSKGTWCPDL-UHFFFAOYSA-N
XLogP1.69
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 51.69
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

N-{[1-(3,3,4,4,4-pentafluorobutyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}acetamide
CID 50962805
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294
3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 171492766
3,3,3-trifluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)propanamide
CID 103310457
azetidin-3-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104437943
[(3R)-piperidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104930313
(2S)-2-amino-3-methyl-N-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]butanamide
CID 104930314
(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 104930316
(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 106313755
2-(aminomethyl)-4,4-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-one
CID 107472806
4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butanamide
CID 107486694
4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidin-2-one
CID 113339622

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489814) is 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CCC(CN)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is WHUSQSKGTWCPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-2-8(7-15)10(17)16-5-3-9(4-6-16)11(12,13)14/h3,8H,2,4-7,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 250.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).