N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine

C14H19BrF3NO — CID 64553120

IUPACN-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-10(2)8-19-9-11-4-3-5-12(15)13(11)20-7-6-14(16,17)18/h3-5,10,19H,6-9H2,1-2H3
InChIKeyOJYPHGJPCOBSHB-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.53
Rot. Bonds7

About N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 64553120) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID64553120
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-10(2)8-19-9-11-4-3-5-12(15)13(11)20-7-6-14(16,17)18/h3-5,10,19H,6-9H2,1-2H3
InChIKeyOJYPHGJPCOBSHB-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63058696
N-[[3-bromo-2-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 115513226
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095
N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 114524923
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 64553120) is N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Br)c1OCCC(F)(F)F.
What is the InChIKey of N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OJYPHGJPCOBSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-10(2)8-19-9-11-4-3-5-12(15)13(11)20-7-6-14(16,17)18/h3-5,10,19H,6-9H2,1-2H3.
What are the key properties of N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64553120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).