1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine

C12H15BrF3NO — CID 64566147

IUPAC1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OCCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-8(17)6-9-7-10(13)2-3-11(9)18-5-4-12(14,15)16/h2-3,7-8H,4-6,17H2,1H3
InChIKeySEYILHRPAPBBTC-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.67
Rot. Bonds5

About 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine

1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine (PubChem CID 64566147) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
PubChem CID64566147
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OCCC(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-8(17)6-9-7-10(13)2-3-11(9)18-5-4-12(14,15)16/h2-3,7-8H,4-6,17H2,1H3
InChIKeySEYILHRPAPBBTC-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
1-[5-bromo-2-(ethoxymethoxy)phenyl]propan-2-amine
CID 65369215
1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908427
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64564905
1-[5-bromo-2-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106728351
1-[5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)phenyl]propan-2-amine
CID 115962784
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
CID 60907332

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine (CID 64566147) is 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine is CC(N)Cc1cc(Br)ccc1OCCC(F)(F)F.
What is the InChIKey of 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine?
The InChIKey is SEYILHRPAPBBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-8(17)6-9-7-10(13)2-3-11(9)18-5-4-12(14,15)16/h2-3,7-8H,4-6,17H2,1H3.
What are the key properties of 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine?
1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine has a molecular weight of 326.16 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine is sourced from PubChem (CID 64566147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).