1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine

C12H17ClFNO — CID 79575550

IUPAC1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine
SMILESCCNC(COCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-15-12(8-16-4-2)9-5-6-11(14)10(13)7-9/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyVLLAHALXRYUQQC-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.17
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine

1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine (PubChem CID 79575550) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine
PubChem CID79575550
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine
SMILESCCNC(COCC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-15-12(8-16-4-2)9-5-6-11(14)10(13)7-9/h5-7,12,15H,3-4,8H2,1-2H3
InChIKeyVLLAHALXRYUQQC-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 79575664
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 79575549
1-(4-bromo-3-chlorophenyl)-2-ethoxy-N-ethylethanamine
CID 105007854
1-(4-bromo-3-fluorophenyl)-2-ethoxy-N-ethylethanamine
CID 105008200
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-(5-ethylthiophen-2-yl)ethanamine
CID 63418184
1-(3-bromo-4-fluorophenyl)-N-ethyl-2-propoxyethanamine
CID 82810035
1-(3,4-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 79574237
2-(3-bromophenyl)-1-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 63418487
2-ethoxy-1-(3-ethoxyphenyl)-N-ethylethanamine
CID 79574698
N-[(3-chloro-4-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 82872461
[1-(4-chlorophenyl)-2-ethoxyethyl]hydrazine
CID 105193288

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine (CID 79575550) is 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine is CCNC(COCC)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine?
The InChIKey is VLLAHALXRYUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-15-12(8-16-4-2)9-5-6-11(14)10(13)7-9/h5-7,12,15H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine?
1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine has a molecular weight of 245.72 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine is sourced from PubChem (CID 79575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).