2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine

C11H13BrFN — CID 115619240

IUPAC2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1ccc(C)c(F)c1
InChIInChI=1S/C11H13BrFN/c1-8-3-4-10(5-11(8)13)7-14-6-9(2)12/h3-5,14H,2,6-7H2,1H3
InChIKeyJUROVNSKEGVFTI-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.13
Rot. Bonds4

About 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine

2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine (PubChem CID 115619240) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine
PubChem CID115619240
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1ccc(C)c(F)c1
InChIInChI=1S/C11H13BrFN/c1-8-3-4-10(5-11(8)13)7-14-6-9(2)12/h3-5,14H,2,6-7H2,1H3
InChIKeyJUROVNSKEGVFTI-UHFFFAOYSA-N
XLogP3.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[(3-chloro-4-fluorophenyl)methyl]prop-2-en-1-amine
CID 62537461
4-[(2-bromoprop-2-enylamino)methyl]-2,6-difluorophenol
CID 115680068
2-bromo-N-[(4-methylphenyl)methyl]prop-2-en-1-amine
CID 13430243
ethyl 2-[(3-fluoro-4-methylphenyl)methylamino]acetate
CID 60721361
2-[2-[(3-fluoro-4-methylphenyl)methylamino]ethoxy]ethanol
CID 63646363
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
N-[(2-bromophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 60701425
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
N-[(3-bromo-4-methylphenyl)methyl]-2-chloroprop-2-en-1-amine
CID 115876498
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 112722669

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine (CID 115619240) is 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine is C=C(Br)CNCc1ccc(C)c(F)c1.
What is the InChIKey of 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is JUROVNSKEGVFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-8-3-4-10(5-11(8)13)7-14-6-9(2)12/h3-5,14H,2,6-7H2,1H3.
What are the key properties of 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine?
2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-fluoro-4-methylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115619240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).