3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline

C22H14Cl2F7NO — CID 141060105

IUPAC3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3cccc(Cl)c3Cl)c2)c1
InChIInChI=1S/C22H14Cl2F7NO/c23-17-8-3-9-18(19(17)24)33-16-7-2-6-15(11-16)32-12-13-4-1-5-14(10-13)20(25,26)21(27,28)22(29,30)31/h1-11,32H,12H2
InChIKeyVBAYWJRKBRAZCB-UHFFFAOYSA-N
MW512.25 g/mol
LogP8.69
Rot. Bonds7

About 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline

3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline (PubChem CID 141060105) has the molecular formula C22H14Cl2F7NO and a molecular weight of 512.25 g/mol. Its IUPAC name is 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
PubChem CID141060105
Molecular FormulaC22H14Cl2F7NO
Molecular Weight512.25 g/mol
Exact Mass511.03
IUPAC Name3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
SMILESFC(F)(F)C(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3cccc(Cl)c3Cl)c2)c1
InChIInChI=1S/C22H14Cl2F7NO/c23-17-8-3-9-18(19(17)24)33-16-7-2-6-15(11-16)32-12-13-4-1-5-14(10-13)20(25,26)21(27,28)22(29,30)31/h1-11,32H,12H2
InChIKeyVBAYWJRKBRAZCB-UHFFFAOYSA-N
XLogP8.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.25
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
CID 141060077
3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141060031
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
CID 141062764
3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062796
(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10120801
3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10281561
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141062749
3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062795
4-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107620989
3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 157156361
1,2-dichloro-3-(3-chlorophenoxy)benzene
CID 72941852
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline?
The IUPAC name of 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline (CID 141060105) is 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline is FC(F)(F)C(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3cccc(Cl)c3Cl)c2)c1.
What is the InChIKey of 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline?
The InChIKey is VBAYWJRKBRAZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F7NO/c23-17-8-3-9-18(19(17)24)33-16-7-2-6-15(11-16)32-12-13-4-1-5-14(10-13)20(25,26)21(27,28)22(29,30)31/h1-11,32H,12H2.
What are the key properties of 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline?
3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline has a molecular weight of 512.25 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline is sourced from PubChem (CID 141060105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).