N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

C12H15BrF3N — CID 107487525

IUPACN-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1ccc(F)cc1CN(CCBr)CC(F)F
InChIInChI=1S/C12H15BrF3N/c1-9-2-3-11(14)6-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyDYCGOYURQJGPJJ-UHFFFAOYSA-N
MW310.16 g/mol
LogP3.60
Rot. Bonds6

About N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine

N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (PubChem CID 107487525) has the molecular formula C12H15BrF3N and a molecular weight of 310.16 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
PubChem CID107487525
Molecular FormulaC12H15BrF3N
Molecular Weight310.16 g/mol
Exact Mass309.03
IUPAC NameN-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
SMILESCc1ccc(F)cc1CN(CCBr)CC(F)F
InChIInChI=1S/C12H15BrF3N/c1-9-2-3-11(14)6-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3
InChIKeyDYCGOYURQJGPJJ-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The IUPAC name of N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine (CID 107487525) is N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is Cc1ccc(F)cc1CN(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
The InChIKey is DYCGOYURQJGPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3N/c1-9-2-3-11(14)6-10(9)7-17(5-4-13)8-12(15)16/h2-3,6,12H,4-5,7-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine?
N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine has a molecular weight of 310.16 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,2-difluoro-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 107487525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).