(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine

C9H8BrF2N — CID 130898055

IUPAC(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF2N/c1-2-8(13)9-6(11)3-5(10)4-7(9)12/h2-4,8H,1,13H2/t8-/m0/s1
InChIKeyYNEWUJBDUVJMOF-QMMMGPOBSA-N
MW248.07 g/mol
LogP2.91
Rot. Bonds2

About (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine

(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine (PubChem CID 130898055) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine
PubChem CID130898055
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Name(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C9H8BrF2N/c1-2-8(13)9-6(11)3-5(10)4-7(9)12/h2-4,8H,1,13H2/t8-/m0/s1
InChIKeyYNEWUJBDUVJMOF-QMMMGPOBSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.91
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

1-(4-bromo-2,6-difluorophenyl)ethanamine
CID 67403497
(1S)-1-(3-bromo-2,6-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171224707
1-(4-bromo-2,6-difluorophenyl)-2-methylpropan-1-amine
CID 83402968
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
1-(4-bromo-2,6-difluorophenyl)-N-ethylprop-2-en-1-amine
CID 105000917
(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
(1S)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 171235756
(1S)-1-amino-1-(4-bromo-2,6-difluorophenyl)propan-2-ol
CID 130722751
(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
CID 171226270
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
(1R)-1-(2,4,5-trifluorophenyl)prop-2-en-1-amine
CID 55277971

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine (CID 130898055) is (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine is C=C[C@H](N)c1c(F)cc(Br)cc1F.
What is the InChIKey of (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine?
The InChIKey is YNEWUJBDUVJMOF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8BrF2N/c1-2-8(13)9-6(11)3-5(10)4-7(9)12/h2-4,8H,1,13H2/t8-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine?
(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine has a molecular weight of 248.07 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 130898055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).