N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine

C14H19BrF3NO — CID 104658111

IUPACN-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)c(Br)c1)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-7-19-13(14(16,17)18)10-5-6-12(11(15)9-10)20-8-4-2/h5-6,9,13,19H,3-4,7-8H2,1-2H3
InChIKeyOVQXIZAMOKQEOH-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.84
Rot. Bonds7

About N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine

N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine (PubChem CID 104658111) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
PubChem CID104658111
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)c(Br)c1)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-7-19-13(14(16,17)18)10-5-6-12(11(15)9-10)20-8-4-2/h5-6,9,13,19H,3-4,7-8H2,1-2H3
InChIKeyOVQXIZAMOKQEOH-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 104658048
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207950
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine (CID 104658111) is N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine is CCCNC(c1ccc(OCCC)c(Br)c1)C(F)(F)F.
What is the InChIKey of N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine?
The InChIKey is OVQXIZAMOKQEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-3-7-19-13(14(16,17)18)10-5-6-12(11(15)9-10)20-8-4-2/h5-6,9,13,19H,3-4,7-8H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine?
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine is sourced from PubChem (CID 104658111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).