[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine

C16H17ClFNO2 — CID 102855557

IUPAC[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine
SMILESCCOc1cc(CN)ccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C16H17ClFNO2/c1-2-20-15-8-11(9-19)6-7-14(15)21-10-12-4-3-5-13(17)16(12)18/h3-8H,2,9-10,19H2,1H3
InChIKeyKOFMVWZDIZJHPZ-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.92
Rot. Bonds6

About [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine

[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine (PubChem CID 102855557) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine.

Molecular Properties

Compound Name[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine
PubChem CID102855557
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine
SMILESCCOc1cc(CN)ccc1OCc1cccc(Cl)c1F
InChIInChI=1S/C16H17ClFNO2/c1-2-20-15-8-11(9-19)6-7-14(15)21-10-12-4-3-5-13(17)16(12)18/h3-8H,2,9-10,19H2,1H3
InChIKeyKOFMVWZDIZJHPZ-UHFFFAOYSA-N
XLogP3.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The IUPAC name of [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine (CID 102855557) is [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine.
What is the SMILES notation for [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The canonical SMILES for [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine is CCOc1cc(CN)ccc1OCc1cccc(Cl)c1F.
What is the InChIKey of [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
The InChIKey is KOFMVWZDIZJHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-2-20-15-8-11(9-19)6-7-14(15)21-10-12-4-3-5-13(17)16(12)18/h3-8H,2,9-10,19H2,1H3.
What are the key properties of [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine?
[4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine has a molecular weight of 309.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-2-fluorophenyl)methoxy]-3-ethoxyphenyl]methanamine is sourced from PubChem (CID 102855557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).