3,4,5-trifluoro-N-(4-methoxyphenyl)aniline

C13H10F3NO — CID 52951070

IUPAC3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(Nc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C13H10F3NO/c1-18-10-4-2-8(3-5-10)17-9-6-11(14)13(16)12(15)7-9/h2-7,17H,1H3
InChIKeyWBNARBMWCUQKOX-UHFFFAOYSA-N
MW253.22 g/mol
LogP3.86
Rot. Bonds3

About 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline

3,4,5-trifluoro-N-(4-methoxyphenyl)aniline (PubChem CID 52951070) has the molecular formula C13H10F3NO and a molecular weight of 253.22 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
PubChem CID52951070
Molecular FormulaC13H10F3NO
Molecular Weight253.22 g/mol
Exact Mass253.07
IUPAC Name3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
SMILESCOc1ccc(Nc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C13H10F3NO/c1-18-10-4-2-8(3-5-10)17-9-6-11(14)13(16)12(15)7-9/h2-7,17H,1H3
InChIKeyWBNARBMWCUQKOX-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
3-N-(4-methoxyphenyl)-1-N-methylbenzene-1,3-diamine
CID 117027159
3,4,5-trifluoro-N-[1-(4-methoxyphenyl)propyl]aniline
CID 62809328
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
N-(4-methoxyphenyl)-4-[1,2,2-tris[4-(4-methoxyanilino)phenyl]ethenyl]aniline
CID 101376712
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
dimethyl 5-(4-methoxyanilino)benzene-1,3-dicarboxylate
CID 155291103
4-methoxy-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]aniline
CID 82535713
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
4-benzyl-N-(4-methoxyphenyl)aniline
CID 175329182

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline (CID 52951070) is 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline is COc1ccc(Nc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline?
The InChIKey is WBNARBMWCUQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO/c1-18-10-4-2-8(3-5-10)17-9-6-11(14)13(16)12(15)7-9/h2-7,17H,1H3.
What are the key properties of 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline?
3,4,5-trifluoro-N-(4-methoxyphenyl)aniline has a molecular weight of 253.22 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(4-methoxyphenyl)aniline is sourced from PubChem (CID 52951070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).