1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile

C12H8BrFN2 — CID 114653143

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFN2/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-12(16)7-15/h1-6H,8H2
InChIKeyXHOTXOBQJXUDKQ-UHFFFAOYSA-N
MW279.11 g/mol
LogP3.31
Rot. Bonds2

About 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile

1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 114653143) has the molecular formula C12H8BrFN2 and a molecular weight of 279.11 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
PubChem CID114653143
Molecular FormulaC12H8BrFN2
Molecular Weight279.11 g/mol
Exact Mass277.99
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
SMILESN#Cc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C12H8BrFN2/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-12(16)7-15/h1-6H,8H2
InChIKeyXHOTXOBQJXUDKQ-UHFFFAOYSA-N
XLogP3.31
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-amino-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114650238
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 79702419
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 79702656
1-[(3-bromo-5-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017898
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
1-[(4-fluoro-2-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 114652501
4-bromo-1-[(3-bromo-5-fluorophenyl)methyl]indole
CID 116625940
1-(2,2-difluoroethyl)pyrrole-2-carbonitrile
CID 84650304
1-(2-bromoethyl)pyrrole-2-carbonitrile
CID 114650712
1-[(3-nitrophenyl)methyl]pyrrole-2-carbonitrile
CID 114652578

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile (CID 114653143) is 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile is N#Cc1cccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is XHOTXOBQJXUDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2/c13-10-4-9(5-11(14)6-10)8-16-3-1-2-12(16)7-15/h1-6H,8H2.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile?
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 279.11 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114653143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).