N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline

C21H16F5NO — CID 141060077

IUPACN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
SMILESFC(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H16F5NO/c22-20(23,21(24,25)26)16-7-4-6-15(12-16)14-27-17-8-5-11-19(13-17)28-18-9-2-1-3-10-18/h1-13,27H,14H2
InChIKeyQFLKCRWXHJCXIQ-UHFFFAOYSA-N
MW393.36 g/mol
LogP6.75
Rot. Bonds6

About N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline

N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline (PubChem CID 141060077) has the molecular formula C21H16F5NO and a molecular weight of 393.36 g/mol. Its IUPAC name is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline.

Molecular Properties

Compound NameN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
PubChem CID141060077
Molecular FormulaC21H16F5NO
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC NameN-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline
SMILESFC(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H16F5NO/c22-20(23,21(24,25)26)16-7-4-6-15(12-16)14-27-17-8-5-11-19(13-17)28-18-9-2-1-3-10-18/h1-13,27H,14H2
InChIKeyQFLKCRWXHJCXIQ-UHFFFAOYSA-N
XLogP6.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 56.75
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-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]aniline
CID 141062764
3-(5-bromo-2-fluorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141060031
3-[[2-(difluoromethoxy)-4-pyridinyl]oxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062795
3-[(3,5-dimethylphenyl)methoxy]-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]aniline
CID 141062796
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]aniline
CID 141062749
3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]aniline
CID 141060105
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
3-methyl-N-[(3-phenoxyphenyl)methyl]aniline
CID 86024884
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-fluoro-4-[(3-phenoxyphenyl)methylamino]phenol
CID 69011029
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline?
The IUPAC name of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline (CID 141060077) is N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline.
What is the SMILES notation for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline?
The canonical SMILES for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline is FC(F)(F)C(F)(F)c1cccc(CNc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline?
The InChIKey is QFLKCRWXHJCXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO/c22-20(23,21(24,25)26)16-7-4-6-15(12-16)14-27-17-8-5-11-19(13-17)28-18-9-2-1-3-10-18/h1-13,27H,14H2.
What are the key properties of N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline?
N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline has a molecular weight of 393.36 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-phenoxyaniline is sourced from PubChem (CID 141060077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).