1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine

C16H25BrFNO — CID 116759011

IUPAC1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(C)(CC)OCC
InChIInChI=1S/C16H25BrFNO/c1-5-16(4,20-7-3)15(19-6-2)10-12-8-9-13(17)11-14(12)18/h8-9,11,15,19H,5-7,10H2,1-4H3
InChIKeyVXQBYMJYPNIXJM-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.31
Rot. Bonds8

About 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine

1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine (PubChem CID 116759011) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
PubChem CID116759011
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(C)(CC)OCC
InChIInChI=1S/C16H25BrFNO/c1-5-16(4,20-7-3)15(19-6-2)10-12-8-9-13(17)11-14(12)18/h8-9,11,15,19H,5-7,10H2,1-4H3
InChIKeyVXQBYMJYPNIXJM-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053023
1-(3-bromophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
CID 116759063
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051277
3-ethoxy-N-ethyl-1-(3-fluorophenyl)-3-methylpentan-2-amine
CID 116759095
3-(4-bromo-2-fluorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495115
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105137196
1-(2-bromo-3-fluorophenyl)-3-ethoxy-N,3-diethylpentan-2-amine
CID 116760116
3-ethoxy-N-ethyl-3-methyl-1-(4-methylphenyl)pentan-2-amine
CID 116759088
1-(4-bromo-2-fluorophenyl)-N-ethylnonan-2-amine
CID 115844761
1-(4-bromo-2-chlorophenyl)-2-(4-bromo-2-fluorophenyl)-N-ethylethanamine
CID 115844408
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116717956

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine (CID 116759011) is 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine is CCNC(Cc1ccc(Br)cc1F)C(C)(CC)OCC.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine?
The InChIKey is VXQBYMJYPNIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-5-16(4,20-7-3)15(19-6-2)10-12-8-9-13(17)11-14(12)18/h8-9,11,15,19H,5-7,10H2,1-4H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine?
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine has a molecular weight of 346.28 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine is sourced from PubChem (CID 116759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).