1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine

C9H9BrFN — CID 112693549

IUPAC1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H9BrFN/c1-2-9(12)6-3-4-7(10)8(11)5-6/h2-5,9H,1,12H2
InChIKeyDQXSZWYUFULNFT-UHFFFAOYSA-N
MW230.08 g/mol
LogP2.77
Rot. Bonds2

About 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine

1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine (PubChem CID 112693549) has the molecular formula C9H9BrFN and a molecular weight of 230.08 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
PubChem CID112693549
Molecular FormulaC9H9BrFN
Molecular Weight230.08 g/mol
Exact Mass228.99
IUPAC Name1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
SMILESC=CC(N)c1ccc(Br)c(F)c1
InChIInChI=1S/C9H9BrFN/c1-2-9(12)6-3-4-7(10)8(11)5-6/h2-5,9H,1,12H2
InChIKeyDQXSZWYUFULNFT-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 52.77
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-(4-bromo-3-fluorophenyl)prop-2-en-1-amine
CID 130641131
(1R)-1-(3,4-difluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171210030
(1R)-1-(4-bromo-3-methylphenyl)prop-2-en-1-amine
CID 131144021
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
(1R)-1-[4-(difluoromethyl)-3-fluorophenyl]prop-2-en-1-amine;hydrochloride
CID 162344451
(1R)-1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55278214
1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55271412
[4-[(1S)-1-aminoprop-2-enyl]-2-fluorophenyl]methanol
CID 131196207
(1S)-1-(3,4,5-trifluorophenyl)prop-2-en-1-amine;hydrochloride
CID 171225393
(1S)-1-(4-bromo-3-fluorophenyl)-2-methylpropan-1-amine
CID 131093458
(2R)-2-amino-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 130055048
(1S)-1-(4-bromo-3-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171201771

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine (CID 112693549) is 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine is C=CC(N)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine?
The InChIKey is DQXSZWYUFULNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFN/c1-2-9(12)6-3-4-7(10)8(11)5-6/h2-5,9H,1,12H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine?
1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine has a molecular weight of 230.08 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 112693549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).