2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline

C16H25ClFN — CID 79483553

IUPAC2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(F)cc1CCl
InChIInChI=1S/C16H25ClFN/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(18)9-13(16)10-17/h7-9,12,15H,5-6,10-11H2,1-4H3
InChIKeySVLGTZDVORZHJI-UHFFFAOYSA-N
MW285.83 g/mol
LogP5.22
Rot. Bonds7

About 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline

2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline (PubChem CID 79483553) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
PubChem CID79483553
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
SMILESCCC(CC)N(CC(C)C)c1ccc(F)cc1CCl
InChIInChI=1S/C16H25ClFN/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(18)9-13(16)10-17/h7-9,12,15H,5-6,10-11H2,1-4H3
InChIKeySVLGTZDVORZHJI-UHFFFAOYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.83
LogP ≤ 55.22
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

2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-(2-aminoethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79489813
4-fluoro-2-(methylaminomethyl)-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 79484228
5-fluoro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490936
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine
CID 79483525
2-(aminomethyl)-4-bromo-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 114889739
2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63567113
2-(chloromethyl)-4-fluoro-N-methyl-N-propylaniline
CID 43313548
2-[(tert-butylamino)methyl]-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551384
[4-chloro-2-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 114845738

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The IUPAC name of 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline (CID 79483553) is 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline is CCC(CC)N(CC(C)C)c1ccc(F)cc1CCl.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
The InChIKey is SVLGTZDVORZHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-5-15(6-2)19(11-12(3)4)16-8-7-14(18)9-13(16)10-17/h7-9,12,15H,5-6,10-11H2,1-4H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline?
2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline has a molecular weight of 285.83 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline is sourced from PubChem (CID 79483553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).