(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine

C13H18FNO — CID 90451775

IUPAC(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine
SMILESCCOC1(c2ccc([C@H](C)N)c(F)c2)CC1
InChIInChI=1S/C13H18FNO/c1-3-16-13(6-7-13)10-4-5-11(9(2)15)12(14)8-10/h4-5,8-9H,3,6-7,15H2,1-2H3/t9-/m0/s1
InChIKeyKCYJVNNMMFKDMX-VIFPVBQESA-N
MW223.29 g/mol
LogP2.87
Rot. Bonds4

About (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine

(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine (PubChem CID 90451775) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine
PubChem CID90451775
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine
SMILESCCOC1(c2ccc([C@H](C)N)c(F)c2)CC1
InChIInChI=1S/C13H18FNO/c1-3-16-13(6-7-13)10-4-5-11(9(2)15)12(14)8-10/h4-5,8-9H,3,6-7,15H2,1-2H3/t9-/m0/s1
InChIKeyKCYJVNNMMFKDMX-VIFPVBQESA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine (CID 90451775) is (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine is CCOC1(c2ccc([C@H](C)N)c(F)c2)CC1.
What is the InChIKey of (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine?
The InChIKey is KCYJVNNMMFKDMX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18FNO/c1-3-16-13(6-7-13)10-4-5-11(9(2)15)12(14)8-10/h4-5,8-9H,3,6-7,15H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine?
(1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine has a molecular weight of 223.29 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1-ethoxycyclopropyl)-2-fluorophenyl]ethanamine is sourced from PubChem (CID 90451775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).