2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole

C17H18F3NO — CID 140974511

IUPAC2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole
SMILESCc1ccn(C/C(=C/C(F)(F)F)OCc2ccccc2)c1C
InChIInChI=1S/C17H18F3NO/c1-13-8-9-21(14(13)2)11-16(10-17(18,19)20)22-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3/b16-10-
InChIKeyPFEGPRKOELXRHW-YBEGLDIGSA-N
MW309.33 g/mol
LogP4.77
Rot. Bonds5

About 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole

2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole (PubChem CID 140974511) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole.

Molecular Properties

Compound Name2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole
PubChem CID140974511
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole
SMILESCc1ccn(C/C(=C/C(F)(F)F)OCc2ccccc2)c1C
InChIInChI=1S/C17H18F3NO/c1-13-8-9-21(14(13)2)11-16(10-17(18,19)20)22-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3/b16-10-
InChIKeyPFEGPRKOELXRHW-YBEGLDIGSA-N
XLogP4.77
TPSA14.16 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 ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole?
The IUPAC name of 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole (CID 140974511) is 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole.
What is the SMILES notation for 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole?
The canonical SMILES for 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole is Cc1ccn(C/C(=C/C(F)(F)F)OCc2ccccc2)c1C.
What is the InChIKey of 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole?
The InChIKey is PFEGPRKOELXRHW-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-13-8-9-21(14(13)2)11-16(10-17(18,19)20)22-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3/b16-10-.
What are the key properties of 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole?
2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole has a molecular weight of 309.33 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[(Z)-4,4,4-trifluoro-2-phenylmethoxybut-2-enyl]pyrrole is sourced from PubChem (CID 140974511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).