1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine

C16H24BrFN2 — CID 79055889

IUPAC1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(Br)c1)C(C)(C)N1CCCC1
InChIInChI=1S/C16H24BrFN2/c1-16(2,20-8-4-5-9-20)15(19-3)11-12-6-7-14(18)13(17)10-12/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3
InChIKeyJZESCEQUZPHPNV-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine

1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine (PubChem CID 79055889) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
PubChem CID79055889
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC Name1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine
SMILESCNC(Cc1ccc(F)c(Br)c1)C(C)(C)N1CCCC1
InChIInChI=1S/C16H24BrFN2/c1-16(2,20-8-4-5-9-20)15(19-3)11-12-6-7-14(18)13(17)10-12/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3
InChIKeyJZESCEQUZPHPNV-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-chloro-4-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 103043966
3-(azepan-1-yl)-1-(2-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 79051510
3-(azepan-1-yl)-1-(5-bromo-3-pyridinyl)-N,3-dimethylbutan-2-amine
CID 104802920
1-(3-bromo-4-fluorophenyl)-3-ethyl-2-N,3-N,3-N-trimethylpentane-2,3-diamine
CID 79062520
[1-(3-bromo-2,6-difluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-yl]hydrazine
CID 106271041
1-(3-chloro-4-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 103039633
[1-(3,4-dimethylphenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239895
1-(2-chloro-5-fluorophenyl)-N,3-dimethyl-3-piperidin-1-ylbutan-2-amine
CID 102619055
2-(3-bromo-4-fluorophenyl)-1-cyclobutyl-N-methylethanamine
CID 64987034
3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
CID 103039636
[1-(3-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-yl]hydrazine
CID 105239805
1-(5-bromo-2-fluorophenyl)-N-ethyl-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79051250

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine (CID 79055889) is 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine is CNC(Cc1ccc(F)c(Br)c1)C(C)(C)N1CCCC1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
The InChIKey is JZESCEQUZPHPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-16(2,20-8-4-5-9-20)15(19-3)11-12-6-7-14(18)13(17)10-12/h6-7,10,15,19H,4-5,8-9,11H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine?
1-(3-bromo-4-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine has a molecular weight of 343.28 g/mol, XLogP of 3.59, 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-fluorophenyl)-N,3-dimethyl-3-pyrrolidin-1-ylbutan-2-amine is sourced from PubChem (CID 79055889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).