1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C13H16FNO2 — CID 116601105

IUPAC1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2(CN)CC2)cc1F
InChIInChI=1S/C13H16FNO2/c1-17-11-3-2-9(6-10(11)14)7-12(16)13(8-15)4-5-13/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyYIDJKXCGPHHTFX-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.68
Rot. Bonds5

About 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 116601105) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID116601105
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2(CN)CC2)cc1F
InChIInChI=1S/C13H16FNO2/c1-17-11-3-2-9(6-10(11)14)7-12(16)13(8-15)4-5-13/h2-3,6H,4-5,7-8,15H2,1H3
InChIKeyYIDJKXCGPHHTFX-UHFFFAOYSA-N
XLogP1.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanone
CID 114966156
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
1-[1-(dimethylamino)cyclopentyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 79067931
1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116603234
1-[1-(aminomethyl)cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 116601171
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116569863
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
1-(1-ethoxycyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116748238
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(aminomethyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115182668
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 116601105) is 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2(CN)CC2)cc1F.
What is the InChIKey of 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is YIDJKXCGPHHTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-11-3-2-9(6-10(11)14)7-12(16)13(8-15)4-5-13/h2-3,6H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 237.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 116601105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).