1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine

C14H18BrF4NO — CID 104658048

IUPAC1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCCOc1ccc(C(NCC)C(F)(F)C(F)F)cc1Br
InChIInChI=1S/C14H18BrF4NO/c1-3-7-21-11-6-5-9(8-10(11)15)12(20-4-2)14(18,19)13(16)17/h5-6,8,12-13,20H,3-4,7H2,1-2H3
InChIKeySQZKXJQZRRRYLE-UHFFFAOYSA-N
MW372.20 g/mol
LogP4.79
Rot. Bonds8

About 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine

1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 104658048) has the molecular formula C14H18BrF4NO and a molecular weight of 372.20 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID104658048
Molecular FormulaC14H18BrF4NO
Molecular Weight372.20 g/mol
Exact Mass371.05
IUPAC Name1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine
SMILESCCCOc1ccc(C(NCC)C(F)(F)C(F)F)cc1Br
InChIInChI=1S/C14H18BrF4NO/c1-3-7-21-11-6-5-9(8-10(11)15)12(20-4-2)14(18,19)13(16)17/h5-6,8,12-13,20H,3-4,7H2,1-2H3
InChIKeySQZKXJQZRRRYLE-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 54.79
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

N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961353
N-[(3-bromo-4-propoxyphenyl)-(2-methylfuran-3-yl)methyl]ethanamine
CID 104658044
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-(3-bromo-4-propoxyphenyl)-N-methyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207950
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 104657719

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine (CID 104658048) is 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine is CCCOc1ccc(C(NCC)C(F)(F)C(F)F)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is SQZKXJQZRRRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF4NO/c1-3-7-21-11-6-5-9(8-10(11)15)12(20-4-2)14(18,19)13(16)17/h5-6,8,12-13,20H,3-4,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine?
1-(3-bromo-4-propoxyphenyl)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 372.20 g/mol, XLogP of 4.79, 8 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)-N-ethyl-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 104658048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).