1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone

C16H17F3O2 — CID 114968084

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1C2CCCCC21
InChIInChI=1S/C16H17F3O2/c17-16(18,19)21-11-7-5-10(6-8-11)9-14(20)15-12-3-1-2-4-13(12)15/h5-8,12-13,15H,1-4,9H2
InChIKeyWTNPIDDZKFICHI-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.13
Rot. Bonds4

About 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone

1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 114968084) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID114968084
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)C1C2CCCCC21
InChIInChI=1S/C16H17F3O2/c17-16(18,19)21-11-7-5-10(6-8-11)9-14(20)15-12-3-1-2-4-13(12)15/h5-8,12-13,15H,1-4,9H2
InChIKeyWTNPIDDZKFICHI-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942829
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
1-(cyclopentylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 116558957
1-(1,1-dioxothiolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 115336214
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 16790000
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 171942839
acetic acid;2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 174644977
1-(1,3-dioxolan-2-yl)-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 103543650
4-amino-4-cyclopropyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 116608648

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 114968084) is 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is WTNPIDDZKFICHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c17-16(18,19)21-11-7-5-10(6-8-11)9-14(20)15-12-3-1-2-4-13(12)15/h5-8,12-13,15H,1-4,9H2.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 298.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 114968084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).