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

C12H15BrFN — CID 115777551

IUPAC(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h2-3,5-6,8,15H,4,7,9H2,1H3/b3-2+
InChIKeyCIAYHXCCRYUOQP-NSCUHMNNSA-N
MW272.16 g/mol
LogP3.64
Rot. Bonds5

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

(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine (PubChem CID 115777551) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
PubChem CID115777551
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
SMILESC/C=C/CCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h2-3,5-6,8,15H,4,7,9H2,1H3/b3-2+
InChIKeyCIAYHXCCRYUOQP-NSCUHMNNSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
N-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
5-(2-bromo-5-fluorophenyl)-N-propylpent-3-en-1-amine
CID 79591063
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
CID 106451724
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
5-(2-bromo-5-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79598413
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine?
The IUPAC name of (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine (CID 115777551) is (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine.
What is the SMILES notation for (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine?
The canonical SMILES for (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine is C/C=C/CCNCc1cc(F)ccc1Br.
What is the InChIKey of (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine?
The InChIKey is CIAYHXCCRYUOQP-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-2-3-4-7-15-9-10-8-11(14)5-6-12(10)13/h2-3,5-6,8,15H,4,7,9H2,1H3/b3-2+.
What are the key properties of (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine?
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine has a molecular weight of 272.16 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine is sourced from PubChem (CID 115777551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).