N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine

C12H16BrF2NO — CID 43230665

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H16BrF2NO/c1-3-8(2)16-7-9-6-10(13)4-5-11(9)17-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3
InChIKeyWHSIDNKQKJTDFQ-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.94
Rot. Bonds6

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine (PubChem CID 43230665) has the molecular formula C12H16BrF2NO and a molecular weight of 308.17 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
PubChem CID43230665
Molecular FormulaC12H16BrF2NO
Molecular Weight308.17 g/mol
Exact Mass307.04
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C12H16BrF2NO/c1-3-8(2)16-7-9-6-10(13)4-5-11(9)17-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3
InChIKeyWHSIDNKQKJTDFQ-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-methoxypropan-2-amine
CID 43220853
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077
N-[[2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43177333
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]propanamide
CID 43232569
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 110944963
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291422
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295
(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993891

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine (CID 43230665) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine is CCC(C)NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine?
The InChIKey is WHSIDNKQKJTDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO/c1-3-8(2)16-7-9-6-10(13)4-5-11(9)17-12(14)15/h4-6,8,12,16H,3,7H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine has a molecular weight of 308.17 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 43230665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).