2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine

C13H17BrFN — CID 115717337

IUPAC2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C13H17BrFN/c1-8-5-12(6-9(2)13(8)15)11(4)16-7-10(3)14/h5-6,11,16H,3,7H2,1-2,4H3
InChIKeyWSUGTBFRUJMXMB-UHFFFAOYSA-N
MW286.19 g/mol
LogP4.00
Rot. Bonds4

About 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine

2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine (PubChem CID 115717337) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
PubChem CID115717337
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
SMILESC=C(Br)CNC(C)c1cc(C)c(F)c(C)c1
InChIInChI=1S/C13H17BrFN/c1-8-5-12(6-9(2)13(8)15)11(4)16-7-10(3)14/h5-6,11,16H,3,7H2,1-2,4H3
InChIKeyWSUGTBFRUJMXMB-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-en-1-amine
CID 115717133
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 81348608
2-bromo-N-[1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-en-1-amine
CID 113464994
3-[(1R)-1-(2-bromoprop-2-enylamino)ethyl]phenol
CID 124596699
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
2-bromo-N-[1-(4-butylphenyl)ethyl]prop-2-en-1-amine
CID 113464993
N-[1-(4-bromo-3-fluorophenyl)ethyl]-2-chloroprop-2-en-1-amine
CID 115891030
2-bromo-N-[(1R)-1-thiophen-2-ylethyl]prop-2-en-1-amine
CID 81408877
2-bromo-N-(1-thieno[3,2-b]pyridin-6-ylethyl)prop-2-en-1-amine
CID 115717289
2-bromo-N-[1-(5-bromo-1-benzofuran-2-yl)ethyl]prop-2-en-1-amine
CID 113464991
2-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 115575005

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine (CID 115717337) is 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine is C=C(Br)CNC(C)c1cc(C)c(F)c(C)c1.
What is the InChIKey of 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
The InChIKey is WSUGTBFRUJMXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c1-8-5-12(6-9(2)13(8)15)11(4)16-7-10(3)14/h5-6,11,16H,3,7H2,1-2,4H3.
What are the key properties of 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine?
2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine has a molecular weight of 286.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 115717337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).