4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline

C13H19BrFN — CID 107080080

IUPAC4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(CBr)cc1F
InChIInChI=1S/C13H19BrFN/c1-4-16(9-10(2)3)13-6-5-11(8-14)7-12(13)15/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQNDHSMSXSKPPLU-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.20
Rot. Bonds5

About 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline

4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline (PubChem CID 107080080) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline
PubChem CID107080080
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline
SMILESCCN(CC(C)C)c1ccc(CBr)cc1F
InChIInChI=1S/C13H19BrFN/c1-4-16(9-10(2)3)13-6-5-11(8-14)7-12(13)15/h5-7,10H,4,8-9H2,1-3H3
InChIKeyQNDHSMSXSKPPLU-UHFFFAOYSA-N
XLogP4.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.20
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-ethyl-4-(ethylaminomethyl)-2-fluoro-N-(2-methylpropyl)aniline
CID 43281990
4-(bromomethyl)-N-butyl-N-ethyl-2-fluoroaniline
CID 107079325
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
4-(bromomethyl)-N-ethyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 107081323
N-ethyl-2-fluoro-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 79480652
4-[(tert-butylamino)methyl]-N-ethyl-2-fluoro-N-(2-methylbutyl)aniline
CID 79481530
4-(bromomethyl)-N-cyclopropyl-2-fluoro-N-methylaniline
CID 107079857
4-(bromomethyl)-2-fluoro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 107082042
4-(bromomethyl)-2-chloro-N,N-diethylaniline
CID 107078904
1-[[4-(diethylamino)-3-fluorophenyl]methylamino]propan-2-ol
CID 111440118
2-[4-(aminomethyl)-N-ethyl-2-fluoroanilino]ethanol
CID 60979832
4-(bromomethyl)-N-(4-ethylcyclohexyl)-2-fluoro-N-methylaniline
CID 107081550

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline?
The IUPAC name of 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline (CID 107080080) is 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline is CCN(CC(C)C)c1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline?
The InChIKey is QNDHSMSXSKPPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-4-16(9-10(2)3)13-6-5-11(8-14)7-12(13)15/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline?
4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline has a molecular weight of 288.20 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-ethyl-2-fluoro-N-(2-methylpropyl)aniline is sourced from PubChem (CID 107080080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).