N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine

C14H19BrF3NO — CID 102773778

IUPACN-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COC(C)C(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20-10(2)14(16,17)18/h4-5,7,10,19H,3,6,8-9H2,1-2H3
InChIKeyFNGNHLDPRUSGQX-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.42
Rot. Bonds7

About N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 102773778) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
PubChem CID102773778
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COC(C)C(F)(F)F)c(Br)c1
InChIInChI=1S/C14H19BrF3NO/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20-10(2)14(16,17)18/h4-5,7,10,19H,3,6,8-9H2,1-2H3
InChIKeyFNGNHLDPRUSGQX-UHFFFAOYSA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 66276951
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 102769916
N-[[5-methyl-4-(1,1,1-trifluoropropan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80734065
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
CID 102769747
N-propyl-2-[4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]propan-1-amine
CID 105351075
N-[[6-(1,1,1-trifluoropropan-2-yloxymethyl)-2-pyridinyl]methyl]propan-1-amine
CID 106908474
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine (CID 102773778) is N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(COC(C)C(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is FNGNHLDPRUSGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20-10(2)14(16,17)18/h4-5,7,10,19H,3,6,8-9H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.42, 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-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102773778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).