3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C16H22F2N2O2 — CID 119651072

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H22F2N2O2/c1-19-11-13-3-2-10-20(13)15(21)9-6-12-4-7-14(8-5-12)22-16(17)18/h4-5,7-8,13,16,19H,2-3,6,9-11H2,1H3
InChIKeyVSNVQABIBNIULI-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.43
Rot. Bonds7

About 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119651072) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119651072
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C16H22F2N2O2/c1-19-11-13-3-2-10-20(13)15(21)9-6-12-4-7-14(8-5-12)22-16(17)18/h4-5,7-8,13,16,19H,2-3,6,9-11H2,1H3
InChIKeyVSNVQABIBNIULI-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
[4-(difluoromethoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484657
3-[4-(difluoromethoxy)phenyl]-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119545666
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
3-[4-(difluoromethoxy)phenyl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119491882
N-cyclopropyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119648734
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119649553
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119651072) is 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VSNVQABIBNIULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-19-11-13-3-2-10-20(13)15(21)9-6-12-4-7-14(8-5-12)22-16(17)18/h4-5,7-8,13,16,19H,2-3,6,9-11H2,1H3.
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 312.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119651072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).