2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline

C13H17ClFN — CID 43313547

IUPAC2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
SMILESCCCN(c1ccc(F)cc1CCl)C1CC1
InChIInChI=1S/C13H17ClFN/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,9H2,1H3
InChIKeyUZOWOVWFXIQDTN-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.94
Rot. Bonds5

About 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline

2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline (PubChem CID 43313547) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
PubChem CID43313547
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
SMILESCCCN(c1ccc(F)cc1CCl)C1CC1
InChIInChI=1S/C13H17ClFN/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,9H2,1H3
InChIKeyUZOWOVWFXIQDTN-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.94
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-(2-aminoethyl)-N-cyclopropyl-4-fluoro-N-propylaniline
CID 55234833
3-[2-(chloromethyl)-N-cyclopropyl-4-fluoroanilino]propanenitrile
CID 54997790
2-(chloromethyl)-4-fluoro-N-methyl-N-propylaniline
CID 43313548
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
2-[(1R)-1-aminoethyl]-N-cyclopropyl-4-fluoro-N-propylaniline
CID 55190464
5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
CID 43270621
2-[N-cyclopropyl-4-fluoro-2-(propylaminomethyl)anilino]ethanol
CID 54994918
2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
CID 107079822
2-(chloromethyl)-4-fluoro-N-propyl-N-(2,2,2-trifluoroethyl)aniline
CID 63567113
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-4-amine
CID 43313518
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
CID 102920018
2-[N-cyclopentyl-4-fluoro-2-(hydroxymethyl)anilino]ethanol
CID 54994152

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline?
The IUPAC name of 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline (CID 43313547) is 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline.
What is the SMILES notation for 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline?
The canonical SMILES for 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline is CCCN(c1ccc(F)cc1CCl)C1CC1.
What is the InChIKey of 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline?
The InChIKey is UZOWOVWFXIQDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-2-7-16(12-4-5-12)13-6-3-11(15)8-10(13)9-14/h3,6,8,12H,2,4-5,7,9H2,1H3.
What are the key properties of 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline?
2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline has a molecular weight of 241.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-cyclopropyl-4-fluoro-N-propylaniline is sourced from PubChem (CID 43313547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).