(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone

C17H16F3NO — CID 175930578

IUPAC(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESC=CCCCn1cccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO/c1-2-3-4-10-21-11-6-9-15(21)16(22)13-7-5-8-14(12-13)17(18,19)20/h2,5-9,11-12H,1,3-4,10H2
InChIKeyMOJGWDURCDDYJP-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.70
Rot. Bonds6

About (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone

(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 175930578) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
PubChem CID175930578
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
SMILESC=CCCCn1cccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO/c1-2-3-4-10-21-11-6-9-15(21)16(22)13-7-5-8-14(12-13)17(18,19)20/h2,5-9,11-12H,1,3-4,10H2
InChIKeyMOJGWDURCDDYJP-UHFFFAOYSA-N
XLogP4.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 12648627
pent-1-ene;3-(trifluoromethyl)benzamide
CID 174337968
[4-[3-(trifluoromethyl)benzoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 162354741
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
2-[2-(3-fluorobenzoyl)pyrrol-1-yl]acetic acid
CID 53212675
(1-methylimidazol-2-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 5303840
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
(3,4-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43338250
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-[3-(trifluoromethyl)phenyl]prop-2-enal
CID 117266827
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990

Frequently Asked Questions

What is the IUPAC name of (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone (CID 175930578) is (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone is C=CCCCn1cccc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is MOJGWDURCDDYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-2-3-4-10-21-11-6-9-15(21)16(22)13-7-5-8-14(12-13)17(18,19)20/h2,5-9,11-12H,1,3-4,10H2.
What are the key properties of (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone?
(1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 307.32 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pent-4-enylpyrrol-2-yl)-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 175930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).