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

C10H15F3N2O — CID 114489911

IUPAC2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O/c1-2-8(14)9(16)15-5-3-7(4-6-15)10(11,12)13/h3,8H,2,4-6,14H2,1H3
InChIKeyDZHNKXVNPBCVMH-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.44
Rot. Bonds2

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

2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489911) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114489911
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C10H15F3N2O/c1-2-8(14)9(16)15-5-3-7(4-6-15)10(11,12)13/h3,8H,2,4-6,14H2,1H3
InChIKeyDZHNKXVNPBCVMH-UHFFFAOYSA-N
XLogP1.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.44
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

2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 126769313
N-methyl-2-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
CID 126772187
2-(methylamino)-N-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 70812911
2-amino-N-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 126732342
(2S)-2-[[(E)-4,5,5-trifluoropent-2-enyl]amino]butanamide
CID 143150912
3-Methyl-1-[3-(trifluoromethyl)piperazin-1-yl]but-3-en-1-one
CID 177981310
2-amino-N-methyl-N-(2,2,2-trifluoroethyl)pent-4-enamide
CID 81774681
2-amino-N-ethyl-N-(2,2,2-trifluoroethyl)pent-4-enamide
CID 81776323
2-amino-N-methyl-N-(3,3,3-trifluoropropyl)pent-4-enamide
CID 81777276
(2R)-2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930303
(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930306
(2R)-2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 104930308

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489911) is 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CCC(N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is DZHNKXVNPBCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-2-8(14)9(16)15-5-3-7(4-6-15)10(11,12)13/h3,8H,2,4-6,14H2,1H3.
What are the key properties of 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 236.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).