[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone

C13H13ClF3NO — CID 11220035

IUPAC[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone
SMILESCC1(C)C(/C=C(/Cl)C(F)(F)F)C1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H13ClF3NO/c1-12(2)7(6-9(14)13(15,16)17)10(12)11(19)8-4-3-5-18-8/h3-7,10,18H,1-2H3/b9-6+
InChIKeyRVBIMCAESSACCF-RMKNXTFCSA-N
MW291.70 g/mol
LogP4.15
Rot. Bonds3

About [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone

[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone (PubChem CID 11220035) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone
PubChem CID11220035
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone
SMILESCC1(C)C(/C=C(/Cl)C(F)(F)F)C1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H13ClF3NO/c1-12(2)7(6-9(14)13(15,16)17)10(12)11(19)8-4-3-5-18-8/h3-7,10,18H,1-2H3/b9-6+
InChIKeyRVBIMCAESSACCF-RMKNXTFCSA-N
XLogP4.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone (CID 11220035) is [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone is CC1(C)C(/C=C(/Cl)C(F)(F)F)C1C(=O)c1ccc[nH]1.
What is the InChIKey of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is RVBIMCAESSACCF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-12(2)7(6-9(14)13(15,16)17)10(12)11(19)8-4-3-5-18-8/h3-7,10,18H,1-2H3/b9-6+.
What are the key properties of [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone?
[3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 291.70 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 11220035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).