N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine

C14H18BrF2NO2 — CID 103917713

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2cc(Br)ccc2OC(F)F)C1
InChIInChI=1S/C14H18BrF2NO2/c1-2-19-12-6-11(7-12)18-8-9-5-10(15)3-4-13(9)20-14(16)17/h3-5,11-12,14,18H,2,6-8H2,1H3
InChIKeyNCDHWOVCQPOXFQ-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.71
Rot. Bonds7

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine (PubChem CID 103917713) has the molecular formula C14H18BrF2NO2 and a molecular weight of 350.20 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
PubChem CID103917713
Molecular FormulaC14H18BrF2NO2
Molecular Weight350.20 g/mol
Exact Mass349.05
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine
SMILESCCOC1CC(NCc2cc(Br)ccc2OC(F)F)C1
InChIInChI=1S/C14H18BrF2NO2/c1-2-19-12-6-11(7-12)18-8-9-5-10(15)3-4-13(9)20-14(16)17/h3-5,11-12,14,18H,2,6-8H2,1H3
InChIKeyNCDHWOVCQPOXFQ-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpiperidin-4-amine
CID 43223597
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 61462307
4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081811
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
1-[5-bromo-2-(difluoromethoxy)phenyl]-N-cyclopentyloxymethanamine
CID 83229348
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917716
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763481

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine (CID 103917713) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine is CCOC1CC(NCc2cc(Br)ccc2OC(F)F)C1.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine?
The InChIKey is NCDHWOVCQPOXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2NO2/c1-2-19-12-6-11(7-12)18-8-9-5-10(15)3-4-13(9)20-14(16)17/h3-5,11-12,14,18H,2,6-8H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine has a molecular weight of 350.20 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-ethoxycyclobutan-1-amine is sourced from PubChem (CID 103917713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).