N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine

C13H18BrF2NO — CID 102773954

IUPACN-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCC(F)F)c(Br)c1
InChIInChI=1S/C13H18BrF2NO/c1-9(2)17-6-10-3-4-11(12(14)5-10)7-18-8-13(15)16/h3-5,9,13,17H,6-8H2,1-2H3
InChIKeyJOMJGKHLXQHAJK-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.73
Rot. Bonds7

About N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine

N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine (PubChem CID 102773954) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
PubChem CID102773954
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC NameN-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(COCC(F)F)c(Br)c1
InChIInChI=1S/C13H18BrF2NO/c1-9(2)17-6-10-3-4-11(12(14)5-10)7-18-8-13(15)16/h3-5,9,13,17H,6-8H2,1-2H3
InChIKeyJOMJGKHLXQHAJK-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]cyclopropanamine
CID 102773946
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-2-amine
CID 102772539
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 102773044
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 102771953
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 82007237
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
2-bromo-4-(2,2-difluoroethoxymethyl)-1-methoxybenzene
CID 82006553
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine (CID 102773954) is N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(COCC(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine?
The InChIKey is JOMJGKHLXQHAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-9(2)17-6-10-3-4-11(12(14)5-10)7-18-8-13(15)16/h3-5,9,13,17H,6-8H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine has a molecular weight of 322.19 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102773954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).