1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one

C17H18F3NO — CID 167664978

IUPAC1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
SMILESC=CC(=O)CC1[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H18F3NO/c1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2-6,14-16H,1,7-10H2/t15-,16-/m0/s1
InChIKeyAIDCKFIKPVZCHC-HOTGVXAUSA-N
MW309.33 g/mol
LogP3.53
Rot. Bonds5

About 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one

1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one (PubChem CID 167664978) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
PubChem CID167664978
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
SMILESC=CC(=O)CC1[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H18F3NO/c1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2-6,14-16H,1,7-10H2/t15-,16-/m0/s1
InChIKeyAIDCKFIKPVZCHC-HOTGVXAUSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
CID 167583426
1-[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one;1-[3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one
CID 167618975
2-[5-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetic acid
CID 169221936
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 115009541
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134077489
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
2-(1-prop-2-enoylazetidin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 166420285
(2S)-2-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-3-methylbutanamide
CID 66591248

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The IUPAC name of 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one (CID 167664978) is 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one.
What is the SMILES notation for 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The canonical SMILES for 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one is C=CC(=O)CC1[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@@H]12.
What is the InChIKey of 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
The InChIKey is AIDCKFIKPVZCHC-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-2-13(22)7-14-15-9-21(10-16(14)15)8-11-3-5-12(6-4-11)17(18,19)20/h2-6,14-16H,1,7-10H2/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one?
1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one has a molecular weight of 309.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]but-3-en-2-one is sourced from PubChem (CID 167664978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).