N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine

C16H15BrFN — CID 76940417

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine
SMILESFc1ccc(Br)c(CNCC=Cc2ccccc2)c1
InChIInChI=1S/C16H15BrFN/c17-16-9-8-15(18)11-14(16)12-19-10-4-7-13-5-2-1-3-6-13/h1-9,11,19H,10,12H2
InChIKeySFIXQPPCDHZGEU-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.39
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine

N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine (PubChem CID 76940417) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine
PubChem CID76940417
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine
SMILESFc1ccc(Br)c(CNCC=Cc2ccccc2)c1
InChIInChI=1S/C16H15BrFN/c17-16-9-8-15(18)11-14(16)12-19-10-4-7-13-5-2-1-3-6-13/h1-9,11,19H,10,12H2
InChIKeySFIXQPPCDHZGEU-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17292721
(E)-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17206556
N-[(2-bromo-5-fluorophenyl)methyl]-2-phenylpropan-1-amine
CID 63452893
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60962267
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
N-[(2-bromo-5-fluorophenyl)methyl]-1-[2-(ethoxymethyl)phenyl]methanamine
CID 60924648
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 61016314
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
1-(2-bromo-5-fluorophenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306292

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine (CID 76940417) is N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine is Fc1ccc(Br)c(CNCC=Cc2ccccc2)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine?
The InChIKey is SFIXQPPCDHZGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-16-9-8-15(18)11-14(16)12-19-10-4-7-13-5-2-1-3-6-13/h1-9,11,19H,10,12H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine has a molecular weight of 320.21 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 76940417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).