1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde

C9H10F3NO — CID 115515007

IUPAC1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO/c10-9(11,12)3-1-4-13-5-2-8(6-13)7-14/h2,5-7H,1,3-4H2
InChIKeyLAMXSUZZBRGKCO-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.64
Rot. Bonds4

About 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde

1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde (PubChem CID 115515007) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde
PubChem CID115515007
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(CCCC(F)(F)F)c1
InChIInChI=1S/C9H10F3NO/c10-9(11,12)3-1-4-13-5-2-8(6-13)7-14/h2,5-7H,1,3-4H2
InChIKeyLAMXSUZZBRGKCO-UHFFFAOYSA-N
XLogP2.64
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1H-pyrrole-3-carbaldehyde
CID 3751373
1H-pyrrole-3-carboxaldehyde
CID 640308
1-tert-Butyl-1H-pyrrole-3-carbaldehyde
CID 6485565
1-(prop-2-yn-1-yl)-1H-pyrrole-3-carbaldehyde
CID 13604945
methyl 3-(3-formyl-1H-pyrrol-1-yl)propanoate
CID 66410543
4-(Difluoromethyl)-1-methyl-1H-pyrrole-3-carbonyl fluoride
CID 17982043
1-(1-tert-Butyl-1H-pyrrol-3-yl)-2,2,2-trifluoroethan-1-one
CID 45081189
1-cyclobutyl-1H-pyrrole-3-carbaldehyde
CID 155977953
1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethyl]-1H-pyrrole-3-carbaldehyde
CID 145874440
N-carbethoxy-3-formylpyrrole
CID 12825643
1-(Triisopropylsilyl)-1H-pyrrole-3-carbaldehyde
CID 13291169
2,2,2-Trifluoro-1-[1-(propan-2-yl)-1H-pyrrol-3-yl]ethan-1-one
CID 14968210

Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde (CID 115515007) is 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde is O=Cc1ccn(CCCC(F)(F)F)c1.
What is the InChIKey of 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde?
The InChIKey is LAMXSUZZBRGKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c10-9(11,12)3-1-4-13-5-2-8(6-13)7-14/h2,5-7H,1,3-4H2.
What are the key properties of 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde?
1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde has a molecular weight of 205.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 115515007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).