3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline

C11H15ClFNO — CID 80696118

IUPAC3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
SMILESCCOc1ccc(NCCF)cc1CCl
InChIInChI=1S/C11H15ClFNO/c1-2-15-11-4-3-10(14-6-5-13)7-9(11)8-12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyGWNRCELLYVUFCY-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.21
Rot. Bonds6

About 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline

3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline (PubChem CID 80696118) has the molecular formula C11H15ClFNO and a molecular weight of 231.70 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
PubChem CID80696118
Molecular FormulaC11H15ClFNO
Molecular Weight231.70 g/mol
Exact Mass231.08
IUPAC Name3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
SMILESCCOc1ccc(NCCF)cc1CCl
InChIInChI=1S/C11H15ClFNO/c1-2-15-11-4-3-10(14-6-5-13)7-9(11)8-12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyGWNRCELLYVUFCY-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 53.21
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-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
N-(2-chloroethyl)-4-ethoxy-3-methylaniline
CID 115214594

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline?
The IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline (CID 80696118) is 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline?
The canonical SMILES for 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline is CCOc1ccc(NCCF)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline?
The InChIKey is GWNRCELLYVUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO/c1-2-15-11-4-3-10(14-6-5-13)7-9(11)8-12/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline?
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline has a molecular weight of 231.70 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline is sourced from PubChem (CID 80696118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).