(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride

C9H9BrClF2N — CID 171224707

IUPAC(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C9H8BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h2-4,7H,1,13H2;1H/t7-;/m0./s1
InChIKeyOJDSWKWMAUXRDF-FJXQXJEOSA-N
MW284.53 g/mol
LogP3.33
Rot. Bonds2

About (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride

(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 171224707) has the molecular formula C9H9BrClF2N and a molecular weight of 284.53 g/mol. Its IUPAC name is (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
PubChem CID171224707
Molecular FormulaC9H9BrClF2N
Molecular Weight284.53 g/mol
Exact Mass282.96
IUPAC Name(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1c(F)ccc(Br)c1F.Cl
InChIInChI=1S/C9H8BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h2-4,7H,1,13H2;1H/t7-;/m0./s1
InChIKeyOJDSWKWMAUXRDF-FJXQXJEOSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 171248107
(1R)-1-(2,6-difluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171215724
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine
CID 130898055
(1S)-1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 130641131
1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 112693549
1-(3-bromo-2-fluorophenyl)prop-2-en-1-amine
CID 103692976
(1S,2R)-1-amino-1-(3-bromo-2,6-difluorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171268152
(3-bromo-2,6-difluorophenyl)-(4-fluorophenyl)methanamine
CID 106942181
6-amino-2-[(1S)-1-aminoprop-2-enyl]-3-fluorophenol
CID 130722314

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride (CID 171224707) is (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1c(F)ccc(Br)c1F.Cl.
What is the InChIKey of (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is OJDSWKWMAUXRDF-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H8BrF2N.ClH/c1-2-7(13)8-6(11)4-3-5(10)9(8)12;/h2-4,7H,1,13H2;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 284.53 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171224707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).