1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile

C12H11BrFN — CID 65376198

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2ccc(F)c(Br)c2)CCC1
InChIInChI=1S/C12H11BrFN/c13-10-6-9(2-3-11(10)14)7-12(8-15)4-1-5-12/h2-3,6H,1,4-5,7H2
InChIKeyPGEPCLXNABBFQN-UHFFFAOYSA-N
MW268.13 g/mol
LogP3.82
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile

1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 65376198) has the molecular formula C12H11BrFN and a molecular weight of 268.13 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID65376198
Molecular FormulaC12H11BrFN
Molecular Weight268.13 g/mol
Exact Mass267.01
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(Cc2ccc(F)c(Br)c2)CCC1
InChIInChI=1S/C12H11BrFN/c13-10-6-9(2-3-11(10)14)7-12(8-15)4-1-5-12/h2-3,6H,1,4-5,7H2
InChIKeyPGEPCLXNABBFQN-UHFFFAOYSA-N
XLogP3.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.13
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile (CID 65376198) is 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile is N#CC1(Cc2ccc(F)c(Br)c2)CCC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is PGEPCLXNABBFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN/c13-10-6-9(2-3-11(10)14)7-12(8-15)4-1-5-12/h2-3,6H,1,4-5,7H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile?
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 268.13 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 65376198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).