[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride

C16H18Cl3FN2O — CID 68780892

IUPAC[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(COc2cnc(F)c(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C16H16ClFN2O.2ClH/c17-12-3-1-2-11(6-12)14-7-13(8-20-15(14)18)21-10-16(9-19)4-5-16;;/h1-3,6-8H,4-5,9-10,19H2;2*1H
InChIKeyKVOICJKAHVXFKP-UHFFFAOYSA-N
MW379.69 g/mol
LogP4.50
Rot. Bonds5

About [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride

[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride (PubChem CID 68780892) has the molecular formula C16H18Cl3FN2O and a molecular weight of 379.69 g/mol. Its IUPAC name is [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride
PubChem CID68780892
Molecular FormulaC16H18Cl3FN2O
Molecular Weight379.69 g/mol
Exact Mass378.05
IUPAC Name[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride
SMILESCl.Cl.NCC1(COc2cnc(F)c(-c3cccc(Cl)c3)c2)CC1
InChIInChI=1S/C16H16ClFN2O.2ClH/c17-12-3-1-2-11(6-12)14-7-13(8-20-15(14)18)21-10-16(9-19)4-5-16;;/h1-3,6-8H,4-5,9-10,19H2;2*1H
InChIKeyKVOICJKAHVXFKP-UHFFFAOYSA-N
XLogP4.50
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-2-fluoro-3-pyridinyl]aniline;dihydrochloride
CID 68779391
[1-[(6-fluoro-5-pyridin-4-yl-3-pyridinyl)oxymethyl]cyclopropyl]methanamine;dihydrochloride
CID 68780926
[1-[[5-(2,6-dichlorophenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methanamine
CID 68527294
3-[5-[[1-(aminomethyl)cyclopropyl]methoxy]-3-pyridinyl]aniline;trihydrochloride
CID 68779485
[1-[[6-chloro-5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;hydrochloride
CID 87573465
1-[[5-(4-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]-N-methylcyclopropan-1-amine
CID 68780700
[1-(phenoxymethyl)cyclopropyl]methanamine;hydrochloride
CID 170900192
4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline;dihydrochloride
CID 68781108
4-[2-fluoro-5-[[1-(methylamino)cyclopropyl]methoxy]-3-pyridinyl]aniline
CID 68781109
2-[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]-7-azabicyclo[2.2.1]heptane;hydrochloride
CID 45263788
2-[1-[(5-chloro-3-pyridinyl)oxymethyl]cyclopropyl]ethanamine
CID 65495416
2-[4-(3-chlorophenyl)-3-(trifluoromethyl)phenoxy]ethanamine
CID 163408289

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride?
The IUPAC name of [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride (CID 68780892) is [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride.
What is the SMILES notation for [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride?
The canonical SMILES for [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride is Cl.Cl.NCC1(COc2cnc(F)c(-c3cccc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride?
The InChIKey is KVOICJKAHVXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O.2ClH/c17-12-3-1-2-11(6-12)14-7-13(8-20-15(14)18)21-10-16(9-19)4-5-16;;/h1-3,6-8H,4-5,9-10,19H2;2*1H.
What are the key properties of [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride?
[1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride has a molecular weight of 379.69 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-chlorophenyl)-6-fluoro-3-pyridinyl]oxymethyl]cyclopropyl]methanamine;dihydrochloride is sourced from PubChem (CID 68780892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).