N-(chloromethyl)-4-ethoxy-3-fluoroaniline

C9H11ClFNO — CID 115262696

IUPACN-(chloromethyl)-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCCl)cc1F
InChIInChI=1S/C9H11ClFNO/c1-2-13-9-4-3-7(12-6-10)5-8(9)11/h3-5,12H,2,6H2,1H3
InChIKeyCKKGUHXUBQUYQB-UHFFFAOYSA-N
MW203.64 g/mol
LogP2.83
Rot. Bonds4

About N-(chloromethyl)-4-ethoxy-3-fluoroaniline

N-(chloromethyl)-4-ethoxy-3-fluoroaniline (PubChem CID 115262696) has the molecular formula C9H11ClFNO and a molecular weight of 203.64 g/mol. Its IUPAC name is N-(chloromethyl)-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-(chloromethyl)-4-ethoxy-3-fluoroaniline
PubChem CID115262696
Molecular FormulaC9H11ClFNO
Molecular Weight203.64 g/mol
Exact Mass203.05
IUPAC NameN-(chloromethyl)-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCCl)cc1F
InChIInChI=1S/C9H11ClFNO/c1-2-13-9-4-3-7(12-6-10)5-8(9)11/h3-5,12H,2,6H2,1H3
InChIKeyCKKGUHXUBQUYQB-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222000
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-(chloromethyl)-4-ethoxy-3-fluoroaniline (CID 115262696) is N-(chloromethyl)-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-(chloromethyl)-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-(chloromethyl)-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCCl)cc1F.
What is the InChIKey of N-(chloromethyl)-4-ethoxy-3-fluoroaniline?
The InChIKey is CKKGUHXUBQUYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO/c1-2-13-9-4-3-7(12-6-10)5-8(9)11/h3-5,12H,2,6H2,1H3.
What are the key properties of N-(chloromethyl)-4-ethoxy-3-fluoroaniline?
N-(chloromethyl)-4-ethoxy-3-fluoroaniline has a molecular weight of 203.64 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 115262696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).