N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine

C14H16BrF2N3O — CID 63046370

IUPACN-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nccn2C(F)F)c(Br)c1
InChIInChI=1S/C14H16BrF2N3O/c1-2-18-8-10-3-4-12(11(15)7-10)21-9-13-19-5-6-20(13)14(16)17/h3-7,14,18H,2,8-9H2,1H3
InChIKeyPHYWUBHLUSNKGZ-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.73
Rot. Bonds7

About N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine

N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine (PubChem CID 63046370) has the molecular formula C14H16BrF2N3O and a molecular weight of 360.20 g/mol. Its IUPAC name is N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
PubChem CID63046370
Molecular FormulaC14H16BrF2N3O
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC NameN-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nccn2C(F)F)c(Br)c1
InChIInChI=1S/C14H16BrF2N3O/c1-2-18-8-10-3-4-12(11(15)7-10)21-9-13-19-5-6-20(13)14(16)17/h3-7,14,18H,2,8-9H2,1H3
InChIKeyPHYWUBHLUSNKGZ-UHFFFAOYSA-N
XLogP3.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]benzoic acid
CID 61317924
N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
N-[[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 63046028
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63045360
N-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 63045683
N-[[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]ethanamine
CID 104796270
[4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-3-fluorophenyl]methanamine
CID 107686258
1-[2-[[1-(difluoromethyl)imidazol-2-yl]methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63323142
N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
1-[3-chloro-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]ethanone
CID 91636213

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine (CID 63046370) is N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCc2nccn2C(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine?
The InChIKey is PHYWUBHLUSNKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3O/c1-2-18-8-10-3-4-12(11(15)7-10)21-9-13-19-5-6-20(13)14(16)17/h3-7,14,18H,2,8-9H2,1H3.
What are the key properties of N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine has a molecular weight of 360.20 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 63046370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).