3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

C16H21ClFNO — CID 82717774

IUPAC3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(Cl)c(F)c2)C12CCCC2
InChIInChI=1S/C16H21ClFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-11-5-6-12(17)13(18)9-11/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyAYGCPWVMJSCJEP-UHFFFAOYSA-N
MW297.80 g/mol
LogP4.17
Rot. Bonds4

About 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine

3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (PubChem CID 82717774) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
PubChem CID82717774
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC Name3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
SMILESCCNC1CC(Oc2ccc(Cl)c(F)c2)C12CCCC2
InChIInChI=1S/C16H21ClFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-11-5-6-12(17)13(18)9-11/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyAYGCPWVMJSCJEP-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-3-ethylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66356846
3-(4-chloro-3-fluorophenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 82717363
3-(3-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 83238202
3-(3-chloro-4-fluorophenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66350711
N-ethyl-3-(3-fluorophenoxy)spiro[3.6]decan-1-amine
CID 66357329
N-ethyl-3-(4-methylphenoxy)spiro[3.4]octan-1-amine
CID 66359379
3-(4-chloro-3-methylphenoxy)-N-propylspiro[3.4]octan-1-amine
CID 66357801
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
N-ethyl-3-(2,4,6-trichlorophenoxy)spiro[3.4]octan-1-amine
CID 66359462
3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66357541
3-(5-bromo-2-chlorophenoxy)-N-ethylspiro[3.5]nonan-1-amine
CID 66352469
3-(2-chloro-4-methylphenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66350697

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine (CID 82717774) is 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is CCNC1CC(Oc2ccc(Cl)c(F)c2)C12CCCC2.
What is the InChIKey of 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
The InChIKey is AYGCPWVMJSCJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-2-19-14-10-15(16(14)7-3-4-8-16)20-11-5-6-12(17)13(18)9-11/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3.
What are the key properties of 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine?
3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine has a molecular weight of 297.80 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine is sourced from PubChem (CID 82717774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).