4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile

C14H9BrF2N2 — CID 78988328

IUPAC4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H9BrF2N2/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2
InChIKeyACBDMVMFCIBXRF-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.21
Rot. Bonds3

About 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile

4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile (PubChem CID 78988328) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
PubChem CID78988328
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H9BrF2N2/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2
InChIKeyACBDMVMFCIBXRF-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile (CID 78988328) is 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NCc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile?
The InChIKey is ACBDMVMFCIBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c15-11-3-1-2-9(4-11)8-19-14-12(16)5-10(7-18)6-13(14)17/h1-6,19H,8H2.
What are the key properties of 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile?
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 78988328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).