bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene

C14H13F3 — CID 20515239

IUPACbicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene
SMILESC#Cc1cccc(C(F)(F)F)c1.C1CC2CC12
InChIInChI=1S/C9H5F3.C5H8/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-2-5-3-4(1)5/h1,3-6H;4-5H,1-3H2
InChIKeyKLEVLIHWFBSNAS-UHFFFAOYSA-N
MW238.25 g/mol
LogP4.10
Rot. Bonds

About bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene

bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene (PubChem CID 20515239) has the molecular formula C14H13F3 and a molecular weight of 238.25 g/mol. Its IUPAC name is bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Namebicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene
PubChem CID20515239
Molecular FormulaC14H13F3
Molecular Weight238.25 g/mol
Exact Mass238.10
IUPAC Namebicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene
SMILESC#Cc1cccc(C(F)(F)F)c1.C1CC2CC12
InChIInChI=1S/C9H5F3.C5H8/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-2-5-3-4(1)5/h1,3-6H;4-5H,1-3H2
InChIKeyKLEVLIHWFBSNAS-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-3-[2-(3-ethynylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzene
CID 14513202
4-ethynyl-1-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 155288738
4-ethynyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 44819185
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
1-(3-ethynylanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 87612797
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
1-[2-(4-ethynylphenyl)ethynyl]-3,5-bis(trifluoromethyl)benzene
CID 162536309
ethane;N-[1-[2-(3-ethynylphenyl)hydrazinyl]ethenyl]-3-(trifluoromethyl)aniline
CID 143847271
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene?
The IUPAC name of bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene (CID 20515239) is bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene?
The canonical SMILES for bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene is C#Cc1cccc(C(F)(F)F)c1.C1CC2CC12.
What is the InChIKey of bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene?
The InChIKey is KLEVLIHWFBSNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3.C5H8/c1-2-7-4-3-5-8(6-7)9(10,11)12;1-2-5-3-4(1)5/h1,3-6H;4-5H,1-3H2.
What are the key properties of bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene?
bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene has a molecular weight of 238.25 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.1.0]pentane;1-ethynyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 20515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).