2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid

C13H16FNO3 — CID 114098784

IUPAC2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NCCOCC1CC1
InChIInChI=1S/C13H16FNO3/c14-10-3-4-12(11(7-10)13(16)17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17)
InChIKeyLSABYTDJZMMBJZ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.36
Rot. Bonds7

About 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid

2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid (PubChem CID 114098784) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
PubChem CID114098784
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1NCCOCC1CC1
InChIInChI=1S/C13H16FNO3/c14-10-3-4-12(11(7-10)13(16)17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17)
InChIKeyLSABYTDJZMMBJZ-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclopentylpropylamino)-5-fluorobenzoic acid
CID 114136458
5-fluoro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104765923
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
CID 114098189
2-amino-5-fluorobenzoic acid;5-fluoro-2-[2-(trifluoromethoxy)ethylamino]benzoic acid
CID 159735628
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
5-fluoro-2-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 106248539
N-[3-(cyclopropylmethoxy)propyl]-5-fluoro-2-nitroaniline
CID 107302309
5-fluoro-2-(4-methylpentylamino)benzoic acid
CID 63672827
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
5-fluoro-2-(4-hydroxypentylamino)benzoic acid
CID 106137596
cis-(1R,2S)-N-[2-(cyclopropylmethoxy)ethyl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 95625521
5-fluoro-2-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414704

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid (CID 114098784) is 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1NCCOCC1CC1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid?
The InChIKey is LSABYTDJZMMBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-10-3-4-12(11(7-10)13(16)17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2,(H,16,17).
What are the key properties of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid?
2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 114098784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).