1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

C17H26BrFN2 — CID 79051277

IUPAC1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(C)(C)N1CCCC1
InChIInChI=1S/C17H26BrFN2/c1-4-20-16(17(2,3)21-9-5-6-10-21)11-13-7-8-14(18)12-15(13)19/h7-8,12,16,20H,4-6,9-11H2,1-3H3
InChIKeyPJAHCBDWRFXXMC-UHFFFAOYSA-N
MW357.31 g/mol
LogP3.98
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine

1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (PubChem CID 79051277) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
PubChem CID79051277
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCCNC(Cc1ccc(Br)cc1F)C(C)(C)N1CCCC1
InChIInChI=1S/C17H26BrFN2/c1-4-20-16(17(2,3)21-9-5-6-10-21)11-13-7-8-14(18)12-15(13)19/h7-8,12,16,20H,4-6,9-11H2,1-3H3
InChIKeyPJAHCBDWRFXXMC-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051250
1-(4-bromo-2-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053023
1-(4-bromo-2-fluorophenyl)-3-ethoxy-N-ethyl-3-methylpentan-2-amine
CID 116759011
N-ethyl-1-(4-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052048
N-ethyl-1-(2-fluorophenyl)-3-methyl-3-morpholin-4-ylbutan-2-amine
CID 79051761
1-(2,6-dichlorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051283
1-(4-chlorophenyl)-N-ethyl-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052033
1-(4-bromo-2-fluorophenyl)-N,3,3-trimethylbutan-2-amine
CID 62600037
N-ethyl-3-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-pyrrolidin-1-ylbutan-2-amine
CID 79051289
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79052180
1-(4-bromo-2-fluorophenyl)-N-ethyl-4-methylsulfanylbutan-2-amine
CID 105137196

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine (CID 79051277) is 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is CCNC(Cc1ccc(Br)cc1F)C(C)(C)N1CCCC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is PJAHCBDWRFXXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-4-20-16(17(2,3)21-9-5-6-10-21)11-13-7-8-14(18)12-15(13)19/h7-8,12,16,20H,4-6,9-11H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine?
1-(4-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 357.31 g/mol, XLogP of 3.98, 6 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)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 79051277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).