3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine

C11H13BrFN — CID 79347354

IUPAC3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFN/c1-2-14-7-3-4-9-5-6-10(12)8-11(9)13/h3-6,8,14H,2,7H2,1H3
InChIKeyFJXCCQZMJLCSHV-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.21
Rot. Bonds4

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

3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine (PubChem CID 79347354) has the molecular formula C11H13BrFN and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
PubChem CID79347354
Molecular FormulaC11H13BrFN
Molecular Weight258.13 g/mol
Exact Mass257.02
IUPAC Name3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
SMILESCCNCC=Cc1ccc(Br)cc1F
InChIInChI=1S/C11H13BrFN/c1-2-14-7-3-4-9-5-6-10(12)8-11(9)13/h3-6,8,14H,2,7H2,1H3
InChIKeyFJXCCQZMJLCSHV-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.21
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

4-bromo-1-[(Z)-but-1-enyl]-2-fluorobenzene
CID 58961640
N-ethyl-3-(2-fluorophenyl)prop-2-en-1-amine
CID 79347239
(E)-4-(4-bromo-2-fluorophenyl)-N-ethylbut-3-en-2-amine
CID 103092280
4-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 79739424
3-(4-bromo-2-ethylphenyl)-N-methylprop-2-en-1-amine
CID 169474633
(E)-4-(4-bromo-2-fluorophenyl)but-3-en-2-ol
CID 103971130
5-bromo-2-[3-(methylamino)prop-1-enyl]phenol
CID 169474606
3-(3,4-difluorophenyl)-N-ethylprop-2-en-1-amine
CID 79347465
(E)-3-(4-chloro-2-fluorophenyl)-N-methylprop-2-en-1-amine
CID 114867476
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine (CID 79347354) is 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine is CCNCC=Cc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine?
The InChIKey is FJXCCQZMJLCSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFN/c1-2-14-7-3-4-9-5-6-10(12)8-11(9)13/h3-6,8,14H,2,7H2,1H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine?
3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine has a molecular weight of 258.13 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 79347354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).