1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile

C8H6BrF3N2 — CID 114650728

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CC(Br)C(F)(F)F
InChIInChI=1S/C8H6BrF3N2/c9-7(8(10,11)12)5-14-3-1-2-6(14)4-13/h1-3,7H,5H2
InChIKeyUEIPXMUUSSGEDY-UHFFFAOYSA-N
MW267.05 g/mol
LogP2.69
Rot. Bonds2

About 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile

1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile (PubChem CID 114650728) has the molecular formula C8H6BrF3N2 and a molecular weight of 267.05 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
PubChem CID114650728
Molecular FormulaC8H6BrF3N2
Molecular Weight267.05 g/mol
Exact Mass265.97
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1CC(Br)C(F)(F)F
InChIInChI=1S/C8H6BrF3N2/c9-7(8(10,11)12)5-14-3-1-2-6(14)4-13/h1-3,7H,5H2
InChIKeyUEIPXMUUSSGEDY-UHFFFAOYSA-N
XLogP2.69
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.05
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-(3-fluoro-2-hydroxypropyl)pyrrole-2-carbonitrile
CID 130844805
1-[(2R)-2-hydroxypropyl]pyrrole-2-carbonitrile
CID 106932986
1-(2-bromoethyl)pyrrole-2-carbonitrile
CID 114650712
1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carbonitrile
CID 114653077
1-(3-chloropropyl)pyrrole-2-carbonitrile
CID 114650702
1-(methoxymethyl)pyrrole-2-carbonitrile
CID 112692720
1-(4-chlorobutyl)pyrrole-2-carbonitrile
CID 114650701
1-(2-hydroxy-2-methylbutyl)pyrrole-2-carbonitrile
CID 114651685
1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrole-2-carbonitrile
CID 114650329
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114653143
methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate
CID 114650527

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile (CID 114650728) is 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile is N#Cc1cccn1CC(Br)C(F)(F)F.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile?
The InChIKey is UEIPXMUUSSGEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2/c9-7(8(10,11)12)5-14-3-1-2-6(14)4-13/h1-3,7H,5H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile?
1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile has a molecular weight of 267.05 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).