N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline

C10H13ClFNO — CID 115214595

IUPACN-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCCCl)cc1F
InChIInChI=1S/C10H13ClFNO/c1-2-14-10-4-3-8(7-9(10)12)13-6-5-11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyZUUZACAHRLZQTD-UHFFFAOYSA-N
MW217.67 g/mol
LogP2.88
Rot. Bonds5

About N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline

N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline (PubChem CID 115214595) has the molecular formula C10H13ClFNO and a molecular weight of 217.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
PubChem CID115214595
Molecular FormulaC10H13ClFNO
Molecular Weight217.67 g/mol
Exact Mass217.07
IUPAC NameN-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCCCl)cc1F
InChIInChI=1S/C10H13ClFNO/c1-2-14-10-4-3-8(7-9(10)12)13-6-5-11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyZUUZACAHRLZQTD-UHFFFAOYSA-N
XLogP2.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.67
LogP ≤ 52.88
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'}

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Related Compounds

N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
4-ethoxy-3-fluoro-N-methylaniline
CID 68516738
N-(2-butoxyethyl)-4-ethoxy-3-fluoroaniline
CID 113399744
1-N-(4-ethoxy-3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 115222000
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056
4,6-dichloro-N-(4-ethoxy-3-fluorophenyl)-1,3,5-triazin-2-amine
CID 113399790
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
4-ethoxy-3-fluoro-N-(2-piperidin-4-ylethyl)aniline
CID 115211522
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline (CID 115214595) is N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCCCl)cc1F.
What is the InChIKey of N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline?
The InChIKey is ZUUZACAHRLZQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO/c1-2-14-10-4-3-8(7-9(10)12)13-6-5-11/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline?
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline has a molecular weight of 217.67 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 115214595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).