(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine

C11H13BrFN — CID 130985582

IUPAC(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-6-8(13)3-4-10(9)12/h3-4,6,11H,1,5,14H2,2H3/t11-/m1/s1
InChIKeyJZQVJTZBUNCIFI-LLVKDONJSA-N
MW258.13 g/mol
LogP3.55
Rot. Bonds3

About (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine

(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 130985582) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
PubChem CID130985582
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(F)ccc1Br
InChIInChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-6-8(13)3-4-10(9)12/h3-4,6,11H,1,5,14H2,2H3/t11-/m1/s1
InChIKeyJZQVJTZBUNCIFI-LLVKDONJSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171235050
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
1-(2-bromo-5-fluorophenyl)-N,3-dimethylbut-3-en-1-amine
CID 105003885
2-amino-2-(2-bromo-5-fluorophenyl)ethanol
CID 77130177
(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethanamine
CID 124707188
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 83988354
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(1S)-1-(2-bromo-5-fluorophenyl)butan-1-amine
CID 103694433
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine (CID 130985582) is (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1cc(F)ccc1Br.
What is the InChIKey of (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is JZQVJTZBUNCIFI-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-7(2)5-11(14)9-6-8(13)3-4-10(9)12/h3-4,6,11H,1,5,14H2,2H3/t11-/m1/s1.
What are the key properties of (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine?
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 130985582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).