cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid

C6H6F3NO2 — CID 172679647

IUPACcyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5N.C2HF3O2/c5-3-4-1-2-4;3-2(4,5)1(6)7/h4H,1-2H2;(H,6,7)
InChIKeyAFIMSFRQRZGILT-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.55
Rot. Bonds

About cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid

cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 172679647) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
PubChem CID172679647
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Namecyclopropanecarbonitrile;2,2,2-trifluoroacetic acid
SMILESN#CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C4H5N.C2HF3O2/c5-3-4-1-2-4;3-2(4,5)1(6)7/h4H,1-2H2;(H,6,7)
InChIKeyAFIMSFRQRZGILT-UHFFFAOYSA-N
XLogP1.55
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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acetonitrile;bis(2,2,2-trifluoroacetic acid)
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(2S)-pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 21080203
copper;2,2,2-trifluoroacetic acid;tetrahydrate
CID 175128506
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
CID 85392225
CID 85392225
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690

Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid (CID 172679647) is cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid is N#CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is AFIMSFRQRZGILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C2HF3O2/c5-3-4-1-2-4;3-2(4,5)1(6)7/h4H,1-2H2;(H,6,7).
What are the key properties of cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid?
cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 181.11 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172679647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).