N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine

C13H16ClF2NO2 — CID 104664946

IUPACN-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(Cl)cc(CNC2CC2)c1OCC(F)F
InChIInChI=1S/C13H16ClF2NO2/c1-18-11-5-9(14)4-8(6-17-10-2-3-10)13(11)19-7-12(15)16/h4-5,10,12,17H,2-3,6-7H2,1H3
InChIKeyMLQKJPCTTUJFJE-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.24
Rot. Bonds7

About N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine

N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine (PubChem CID 104664946) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.73 g/mol. Its IUPAC name is N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
PubChem CID104664946
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.73 g/mol
Exact Mass291.08
IUPAC NameN-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
SMILESCOc1cc(Cl)cc(CNC2CC2)c1OCC(F)F
InChIInChI=1S/C13H16ClF2NO2/c1-18-11-5-9(14)4-8(6-17-10-2-3-10)13(11)19-7-12(15)16/h4-5,10,12,17H,2-3,6-7H2,1H3
InChIKeyMLQKJPCTTUJFJE-UHFFFAOYSA-N
XLogP3.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-chloro-2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]butan-2-ol
CID 104664940
N-[(5-chloro-3-methoxy-2-prop-2-enoxyphenyl)methyl]cyclopentanamine
CID 2238645
N-[[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 104664949
N-[[5-chloro-3-methoxy-2-(2-methylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 104664947
1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(3,5-dichloro-2-methoxyphenyl)methyl]cyclobutanamine
CID 82500447
N-[[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 104665044
1-(5-chloro-2-cyclobutyloxy-3-methoxyphenyl)-N-methoxymethanamine
CID 117432330
N-[[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 54939665
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
1-[2-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-3-methoxypropan-2-ol
CID 63931067

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine (CID 104664946) is N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine is COc1cc(Cl)cc(CNC2CC2)c1OCC(F)F.
What is the InChIKey of N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine?
The InChIKey is MLQKJPCTTUJFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-18-11-5-9(14)4-8(6-17-10-2-3-10)13(11)19-7-12(15)16/h4-5,10,12,17H,2-3,6-7H2,1H3.
What are the key properties of N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine?
N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine has a molecular weight of 291.73 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]methyl]cyclopropanamine is sourced from PubChem (CID 104664946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).