4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

C12H12BrF3N2 — CID 139221123

IUPAC4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(C2CCCCC2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C12H12BrF3N2/c13-9-8(6-17)10(7-4-2-1-3-5-7)18-11(9)12(14,15)16/h7,18H,1-5H2
InChIKeyJWWRGMYVZVLTLC-UHFFFAOYSA-N
MW321.14 g/mol
LogP4.72
Rot. Bonds1

About 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (PubChem CID 139221123) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
PubChem CID139221123
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c(C2CCCCC2)[nH]c(C(F)(F)F)c1Br
InChIInChI=1S/C12H12BrF3N2/c13-9-8(6-17)10(7-4-2-1-3-5-7)18-11(9)12(14,15)16/h7,18H,1-5H2
InChIKeyJWWRGMYVZVLTLC-UHFFFAOYSA-N
XLogP4.72
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile (CID 139221123) is 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is N#Cc1c(C2CCCCC2)[nH]c(C(F)(F)F)c1Br.
What is the InChIKey of 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is JWWRGMYVZVLTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c13-9-8(6-17)10(7-4-2-1-3-5-7)18-11(9)12(14,15)16/h7,18H,1-5H2.
What are the key properties of 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile?
4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 321.14 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyclohexyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 139221123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).