2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C14H21BrF2N2 — CID 107085530

IUPAC2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1c(F)cc(CBr)cc1F)C(C)CN(C)C
InChIInChI=1S/C14H21BrF2N2/c1-5-19(10(2)9-18(3)4)14-12(16)6-11(8-15)7-13(14)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIIQSNJVUHUOAM-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.64
Rot. Bonds6

About 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 107085530) has the molecular formula C14H21BrF2N2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID107085530
Molecular FormulaC14H21BrF2N2
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC Name2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1c(F)cc(CBr)cc1F)C(C)CN(C)C
InChIInChI=1S/C14H21BrF2N2/c1-5-19(10(2)9-18(3)4)14-12(16)6-11(8-15)7-13(14)17/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIIQSNJVUHUOAM-UHFFFAOYSA-N
XLogP3.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 107085530) is 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1c(F)cc(CBr)cc1F)C(C)CN(C)C.
What is the InChIKey of 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is JIIQSNJVUHUOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2/c1-5-19(10(2)9-18(3)4)14-12(16)6-11(8-15)7-13(14)17/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 335.24 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 107085530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).