2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline

C12H15BrFN — CID 107079822

IUPAC2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
SMILESCCN(c1ccc(F)cc1CBr)C1CC1
InChIInChI=1S/C12H15BrFN/c1-2-15(11-4-5-11)12-6-3-10(14)7-9(12)8-13/h3,6-7,11H,2,4-5,8H2,1H3
InChIKeyJBUAVMSAZDHXJY-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.71
Rot. Bonds4

About 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline

2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline (PubChem CID 107079822) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
PubChem CID107079822
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
SMILESCCN(c1ccc(F)cc1CBr)C1CC1
InChIInChI=1S/C12H15BrFN/c1-2-15(11-4-5-11)12-6-3-10(14)7-9(12)8-13/h3,6-7,11H,2,4-5,8H2,1H3
InChIKeyJBUAVMSAZDHXJY-UHFFFAOYSA-N
XLogP3.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-ethyl-4-fluoro-2-[(2-methylpropylamino)methyl]aniline
CID 63060362
2-(aminomethyl)-N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 43313792
2-(bromomethyl)-N-cyclopentyl-4-fluoro-N-(3-methylbutyl)aniline
CID 107084629
1-[2-[cyclopropyl(ethyl)amino]-5-fluorophenyl]ethanol
CID 43506129
N-cyclopentyl-N-ethyl-4-fluoro-2-[(2-methylpropylamino)methyl]aniline
CID 63550591
2-[(tert-butylamino)methyl]-N-cyclopentyl-N-ethyl-4-fluoroaniline
CID 63550590
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 43313547
N-cyclohexyl-N-ethyl-4-fluoro-2-(propylaminomethyl)aniline
CID 43313789
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085529
2-[(1R)-1-aminoethyl]-N-cyclopentyl-N-ethyl-4-fluoroaniline
CID 63368344
2-(2-aminoethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 55234833
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline?
The IUPAC name of 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline (CID 107079822) is 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline.
What is the SMILES notation for 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline?
The canonical SMILES for 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline is CCN(c1ccc(F)cc1CBr)C1CC1.
What is the InChIKey of 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline?
The InChIKey is JBUAVMSAZDHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c1-2-15(11-4-5-11)12-6-3-10(14)7-9(12)8-13/h3,6-7,11H,2,4-5,8H2,1H3.
What are the key properties of 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline?
2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline has a molecular weight of 272.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline is sourced from PubChem (CID 107079822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).