3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline

C14H20BrFN2 — CID 115929850

IUPAC3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)c(Br)c1)C1CCN(C)CC1
InChIInChI=1S/C14H20BrFN2/c1-10(11-5-7-18(2)8-6-11)17-12-3-4-14(16)13(15)9-12/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyANMJASWEABGXDZ-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.73
Rot. Bonds3

About 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline

3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline (PubChem CID 115929850) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
PubChem CID115929850
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESCC(Nc1ccc(F)c(Br)c1)C1CCN(C)CC1
InChIInChI=1S/C14H20BrFN2/c1-10(11-5-7-18(2)8-6-11)17-12-3-4-14(16)13(15)9-12/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyANMJASWEABGXDZ-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(1-cyclohexylethyl)-4-fluoroaniline
CID 113451928
3-fluoro-5-methyl-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 79054955
3,5-dichloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 107572964
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-6-amine
CID 103936360
3-bromo-N-[di(cyclobutyl)methyl]-4-fluoroaniline
CID 112743249
3-(difluoromethoxy)-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43698690
3-bromo-4-fluoro-N-pentan-3-ylaniline
CID 104776153
3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 93282608
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
3-bromo-5-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 82858001
3-bromo-N-(1-cyclohexylethyl)-4-methylaniline
CID 55192209
3-bromo-4-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 113451908

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline (CID 115929850) is 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline is CC(Nc1ccc(F)c(Br)c1)C1CCN(C)CC1.
What is the InChIKey of 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
The InChIKey is ANMJASWEABGXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(11-5-7-18(2)8-6-11)17-12-3-4-14(16)13(15)9-12/h3-4,9-11,17H,5-8H2,1-2H3.
What are the key properties of 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline?
3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline has a molecular weight of 315.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline is sourced from PubChem (CID 115929850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).