N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

C11H13BrF3NO — CID 114127458

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESFc1cccc(CNCCOCC(F)F)c1Br
InChIInChI=1S/C11H13BrF3NO/c12-11-8(2-1-3-9(11)13)6-16-4-5-17-7-10(14)15/h1-3,10,16H,4-7H2
InChIKeyCDQUNBVIHNAIJZ-UHFFFAOYSA-N
MW312.13 g/mol
LogP2.96
Rot. Bonds7

About N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine

N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (PubChem CID 114127458) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
PubChem CID114127458
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
SMILESFc1cccc(CNCCOCC(F)F)c1Br
InChIInChI=1S/C11H13BrF3NO/c12-11-8(2-1-3-9(11)13)6-16-4-5-17-7-10(14)15/h1-3,10,16H,4-7H2
InChIKeyCDQUNBVIHNAIJZ-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
2-(2,2-difluoroethoxy)-N-[(2-methylphenyl)methyl]ethanamine
CID 103081199
2-(2,2-difluoroethoxy)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 103081223
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
N-[(5-bromothiophen-2-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081262
6-[(2-bromo-3-fluorophenyl)methylamino]hexan-1-ol
CID 114009115
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289
2-(2,2-difluoroethoxy)-N-[(3-ethoxy-2-methoxyphenyl)methyl]ethanamine
CID 103080982
2-(2,2-difluoroethoxy)-N-[(3,5-difluorophenyl)methyl]ethanamine
CID 103081062
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
2-[2-(2,2-difluoroethoxy)ethylamino]-1-(2-fluorophenyl)ethanol
CID 114127447

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine (CID 114127458) is N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is Fc1cccc(CNCCOCC(F)F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
The InChIKey is CDQUNBVIHNAIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c12-11-8(2-1-3-9(11)13)6-16-4-5-17-7-10(14)15/h1-3,10,16H,4-7H2.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine has a molecular weight of 312.13 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine is sourced from PubChem (CID 114127458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).