1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine

C13H15BrF5NO — CID 43493898

IUPAC1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Br)ccc1OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15BrF5NO/c1-3-6-20-11(12(15,16)13(17,18)19)9-7-8(14)4-5-10(9)21-2/h4-5,7,11,20H,3,6H2,1-2H3
InChIKeyZPSXTFGUGJRIIO-UHFFFAOYSA-N
MW376.16 g/mol
LogP4.70
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine

1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine (PubChem CID 43493898) has the molecular formula C13H15BrF5NO and a molecular weight of 376.16 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
PubChem CID43493898
Molecular FormulaC13H15BrF5NO
Molecular Weight376.16 g/mol
Exact Mass375.03
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Br)ccc1OC)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H15BrF5NO/c1-3-6-20-11(12(15,16)13(17,18)19)9-7-8(14)4-5-10(9)21-2/h4-5,7,11,20H,3,6H2,1-2H3
InChIKeyZPSXTFGUGJRIIO-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 54.70
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-(5-bromo-2-ethoxyphenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79644821
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
1-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 62679941
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938
N-[2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 66204572
1-(2,5-dimethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43495216
N-[(5-bromo-2-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792512
N-[(5-bromo-2-methoxyphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 43493888
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
N-[(5-bromo-2-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43493887
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
N-[(5-bromo-2-methoxyphenyl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820042

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine (CID 43493898) is 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine is CCCNC(c1cc(Br)ccc1OC)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
The InChIKey is ZPSXTFGUGJRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF5NO/c1-3-6-20-11(12(15,16)13(17,18)19)9-7-8(14)4-5-10(9)21-2/h4-5,7,11,20H,3,6H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine?
1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine has a molecular weight of 376.16 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine is sourced from PubChem (CID 43493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).