1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine

C14H19BrF3NO — CID 115962784

IUPAC1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-9-6-12(15)8-11(7-10(2)19)13(9)20-5-3-4-14(16,17)18/h6,8,10H,3-5,7,19H2,1-2H3
InChIKeyFLQJQESNVPWDEG-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.37
Rot. Bonds6

About 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine

1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine (PubChem CID 115962784) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
PubChem CID115962784
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
SMILESCc1cc(Br)cc(CC(C)N)c1OCCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-9-6-12(15)8-11(7-10(2)19)13(9)20-5-3-4-14(16,17)18/h6,8,10H,3-5,7,19H2,1-2H3
InChIKeyFLQJQESNVPWDEG-UHFFFAOYSA-N
XLogP4.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
1-[5-bromo-3-methyl-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728477
1-[5-bromo-3-methyl-2-(2-pyridin-4-ylethoxy)phenyl]propan-2-amine
CID 115962767
1-[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64565529
1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64566147

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine (CID 115962784) is 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine is Cc1cc(Br)cc(CC(C)N)c1OCCCC(F)(F)F.
What is the InChIKey of 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
The InChIKey is FLQJQESNVPWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-9-6-12(15)8-11(7-10(2)19)13(9)20-5-3-4-14(16,17)18/h6,8,10H,3-5,7,19H2,1-2H3.
What are the key properties of 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine?
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine has a molecular weight of 354.21 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine is sourced from PubChem (CID 115962784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).