N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine

C16H16BrF2NO — CID 63552938

IUPACN-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Oc2ccc(C)cc2Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-3-20-9-11-7-13(18)16(14(19)8-11)21-15-5-4-10(2)6-12(15)17/h4-8,20H,3,9H2,1-2H3
InChIKeySJTXCOTXIIALRN-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.94
Rot. Bonds5

About N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine

N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 63552938) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID63552938
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(Oc2ccc(C)cc2Br)c(F)c1
InChIInChI=1S/C16H16BrF2NO/c1-3-20-9-11-7-13(18)16(14(19)8-11)21-15-5-4-10(2)6-12(15)17/h4-8,20H,3,9H2,1-2H3
InChIKeySJTXCOTXIIALRN-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-bromo-4-chlorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
2-[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]ethanamine
CID 63801942
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
N-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 63075795
N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62460175
N-[[3-fluoro-4-(2-methoxy-4-methylphenoxy)phenyl]methyl]ethanamine
CID 43282260
N-[[3,5-difluoro-4-(4-methoxyphenoxy)phenyl]methyl]ethanamine
CID 63075624
N-[[4-(2-fluoro-5-methylphenoxy)-3-methylphenyl]methyl]ethanamine
CID 64855811
N-[[3-(2-bromo-4-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075462
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
N-[[4-(4-chloro-3-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552720
N-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63880043

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine (CID 63552938) is N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine is CCNCc1cc(F)c(Oc2ccc(C)cc2Br)c(F)c1.
What is the InChIKey of N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is SJTXCOTXIIALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-3-20-9-11-7-13(18)16(14(19)8-11)21-15-5-4-10(2)6-12(15)17/h4-8,20H,3,9H2,1-2H3.
What are the key properties of N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 356.21 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 63552938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).