1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

C12H13BrF5NO — CID 104657853

IUPAC1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCCCOc1ccc(C(N)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF5NO/c1-2-5-20-9-4-3-7(6-8(9)13)10(19)11(14,15)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3
InChIKeyWIGLDVYYQIIVPM-UHFFFAOYSA-N
MW362.14 g/mol
LogP4.44
Rot. Bonds5

About 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine

1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 104657853) has the molecular formula C12H13BrF5NO and a molecular weight of 362.14 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID104657853
Molecular FormulaC12H13BrF5NO
Molecular Weight362.14 g/mol
Exact Mass361.01
IUPAC Name1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCCCOc1ccc(C(N)C(F)(F)C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF5NO/c1-2-5-20-9-4-3-7(6-8(9)13)10(19)11(14,15)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3
InChIKeyWIGLDVYYQIIVPM-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.14
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
CID 104658048
(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220581
1-(3-bromo-4-propoxyphenyl)-3-cyclopentylpropan-1-amine
CID 104657835

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 104657853) is 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is CCCOc1ccc(C(N)C(F)(F)C(F)(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is WIGLDVYYQIIVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF5NO/c1-2-5-20-9-4-3-7(6-8(9)13)10(19)11(14,15)12(16,17)18/h3-4,6,10H,2,5,19H2,1H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 362.14 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 104657853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).