2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid

C12H14FNO3 — CID 83912454

IUPAC2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid
SMILESNCC1(CC(=O)O)CCOc2cc(F)ccc21
InChIInChI=1S/C12H14FNO3/c13-8-1-2-9-10(5-8)17-4-3-12(9,7-14)6-11(15)16/h1-2,5H,3-4,6-7,14H2,(H,15,16)
InChIKeyPEWAVBVZQFMRSR-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.28
Rot. Bonds3

About 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid

2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 83912454) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID83912454
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid
SMILESNCC1(CC(=O)O)CCOc2cc(F)ccc21
InChIInChI=1S/C12H14FNO3/c13-8-1-2-9-10(5-8)17-4-3-12(9,7-14)6-11(15)16/h1-2,5H,3-4,6-7,14H2,(H,15,16)
InChIKeyPEWAVBVZQFMRSR-UHFFFAOYSA-N
XLogP1.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid (CID 83912454) is 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid is NCC1(CC(=O)O)CCOc2cc(F)ccc21.
What is the InChIKey of 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is PEWAVBVZQFMRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c13-8-1-2-9-10(5-8)17-4-3-12(9,7-14)6-11(15)16/h1-2,5H,3-4,6-7,14H2,(H,15,16).
What are the key properties of 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid?
2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 239.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 83912454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).