3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile

C18H17F2IN2O — CID 135175387

IUPAC3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile
SMILESCOCC(NC(C#N)C(F)(F)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C18H17F2IN2O/c1-24-12-16(13-5-3-2-4-6-13)23-17(11-22)18(19,20)14-7-9-15(21)10-8-14/h2-10,16-17,23H,12H2,1H3
InChIKeyQYDVOPDXGVQBGG-UHFFFAOYSA-N
MW442.25 g/mol
LogP4.25
Rot. Bonds7

About 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile

3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile (PubChem CID 135175387) has the molecular formula C18H17F2IN2O and a molecular weight of 442.25 g/mol. Its IUPAC name is 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile
PubChem CID135175387
Molecular FormulaC18H17F2IN2O
Molecular Weight442.25 g/mol
Exact Mass442.04
IUPAC Name3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile
SMILESCOCC(NC(C#N)C(F)(F)c1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C18H17F2IN2O/c1-24-12-16(13-5-3-2-4-6-13)23-17(11-22)18(19,20)14-7-9-15(21)10-8-14/h2-10,16-17,23H,12H2,1H3
InChIKeyQYDVOPDXGVQBGG-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]propanenitrile
CID 101415979
N-(2-methoxy-1-phenylethyl)-1-phenylbutan-1-amine
CID 103902246
2-[(2-hydroxy-1-phenylethyl)amino]-3,3-dimethylbutanenitrile
CID 76810844
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103902285
3-N-(2-methoxy-1-phenylethyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 104864587
(2S)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-3-methylbutan-1-ol
CID 101092421
1-N-(2-methoxy-1-phenylethyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 103463479
(1,1,1-trifluoro-3-methoxypropan-2-yl)benzene
CID 176962079
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
N-[(1S)-2-methoxy-1-phenylethyl]prop-1-en-2-amine
CID 89012748
2-[(2-methoxy-1-phenylethyl)amino]-3-phenylpropan-1-ol
CID 103464251
2-methoxy-N-[(1R)-1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 103464451

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile?
The IUPAC name of 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile (CID 135175387) is 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile is COCC(NC(C#N)C(F)(F)c1ccc(I)cc1)c1ccccc1.
What is the InChIKey of 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile?
The InChIKey is QYDVOPDXGVQBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2IN2O/c1-24-12-16(13-5-3-2-4-6-13)23-17(11-22)18(19,20)14-7-9-15(21)10-8-14/h2-10,16-17,23H,12H2,1H3.
What are the key properties of 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile?
3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile has a molecular weight of 442.25 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(4-iodophenyl)-2-[(2-methoxy-1-phenylethyl)amino]propanenitrile is sourced from PubChem (CID 135175387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).