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

C12H17F3N2O — CID 114489851

IUPAC3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCNC1CC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)9-4-7-17(8-5-9)11(18)3-6-16-10-1-2-10/h4,10,16H,1-3,5-8H2
InChIKeyKKWZZUFNJMMJDS-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.85
Rot. Bonds4

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

3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 114489851) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID114489851
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCNC1CC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O/c13-12(14,15)9-4-7-17(8-5-9)11(18)3-6-16-10-1-2-10/h4,10,16H,1-3,5-8H2
InChIKeyKKWZZUFNJMMJDS-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.85
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
1-Cyclopropyl-5-[(3,3-difluoropropylamino)methyl]-2-oxopyridine-3-carboxamide
CID 176972584
2,2-difluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)acetamide
CID 103514298
azetidin-3-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104437943
2,2,3,3-tetrafluoro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)propanamide
CID 104954964
4-(methylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591624
3-(ethylamino)-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113591634
3-(ethylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591640
3-amino-3-cyclopropyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 113591642
3-amino-3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591649
3-amino-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591651
2-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113591653

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 114489851) is 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCNC1CC1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is KKWZZUFNJMMJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c13-12(14,15)9-4-7-17(8-5-9)11(18)3-6-16-10-1-2-10/h4,10,16H,1-3,5-8H2.
What are the key properties of 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 262.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 114489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).