2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline

C19H12F5NO — CID 139386250

IUPAC2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline
SMILESNc1ccc(-c2ccc(COc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C19H12F5NO/c20-14-7-12(8-15(21)18(14)23)26-9-10-1-3-11(4-2-10)13-5-6-16(25)19(24)17(13)22/h1-8H,9,25H2
InChIKeyHHWWHOQCKURQFE-UHFFFAOYSA-N
MW365.30 g/mol
LogP5.21
Rot. Bonds4

About 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline

2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline (PubChem CID 139386250) has the molecular formula C19H12F5NO and a molecular weight of 365.30 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline
PubChem CID139386250
Molecular FormulaC19H12F5NO
Molecular Weight365.30 g/mol
Exact Mass365.08
IUPAC Name2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline
SMILESNc1ccc(-c2ccc(COc3cc(F)c(F)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C19H12F5NO/c20-14-7-12(8-15(21)18(14)23)26-9-10-1-3-11(4-2-10)13-5-6-16(25)19(24)17(13)22/h1-8H,9,25H2
InChIKeyHHWWHOQCKURQFE-UHFFFAOYSA-N
XLogP5.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine
CID 139386286
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
CID 58141396
1,3-difluoro-2-methyl-5-[[4-(4-methylphenyl)phenyl]methoxy]benzene
CID 118908563
2-amino-6-oxo-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169393727
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
1-[4-[(4-ethoxy-3-fluorophenyl)methoxy]phenyl]-2,3-difluoro-4-phenylbenzene
CID 153125542
1-(4-bromophenyl)-2-fluoro-4-phenylmethoxybenzene
CID 54462897
5-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 163971086
1-[4-[(4-but-3-enoxy-3-fluorophenoxy)methyl]phenyl]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89430722
1-ethoxy-4-[4-[(4-ethyl-3-fluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 58141772
1-phenyl-2-[[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]methyl]hydrazine
CID 169384996
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline?
The IUPAC name of 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline (CID 139386250) is 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline.
What is the SMILES notation for 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline?
The canonical SMILES for 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline is Nc1ccc(-c2ccc(COc3cc(F)c(F)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline?
The InChIKey is HHWWHOQCKURQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO/c20-14-7-12(8-15(21)18(14)23)26-9-10-1-3-11(4-2-10)13-5-6-16(25)19(24)17(13)22/h1-8H,9,25H2.
What are the key properties of 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline?
2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline has a molecular weight of 365.30 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline is sourced from PubChem (CID 139386250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).