3-methyl-4-(2,2,2-trifluoroethoxy)aniline

C9H10F3NO — CID 43165621

IUPAC3-methyl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCc1cc(N)ccc1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6-4-7(13)2-3-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyHPQBTNDTWKOCSA-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.52
Rot. Bonds2

About 3-methyl-4-(2,2,2-trifluoroethoxy)aniline

3-methyl-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43165621) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID43165621
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name3-methyl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCc1cc(N)ccc1OCC(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-6-4-7(13)2-3-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3
InChIKeyHPQBTNDTWKOCSA-UHFFFAOYSA-N
XLogP2.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4,4,4-trifluorobutoxy)aniline
CID 115517821
3-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]aniline
CID 67765131
4-bromo-3-(2,2,2-trifluoroethoxy)aniline
CID 99770357
5-amino-2-(2,2,2-trifluoroethoxy)benzamide
CID 61312859
2-[(4-amino-2-methylphenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103371827
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
3-methyl-4-[2-(trifluoromethyl)phenoxy]aniline
CID 18616432
1-(2,2-difluoropropoxy)-2,4-dimethylbenzene
CID 121391034
5-methoxy-2-(2,2,2-trifluoroethoxy)aniline
CID 16777766
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
4-(2-cyclohexylethoxy)-3-methylaniline
CID 26189992
3-methyl-4-(2,2,2-trifluoroethoxymethylsulfinyl)aniline
CID 106706700

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxy)aniline (CID 43165621) is 3-methyl-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethoxy)aniline is Cc1cc(N)ccc1OCC(F)(F)F.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is HPQBTNDTWKOCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-6-4-7(13)2-3-8(6)14-5-9(10,11)12/h2-4H,5,13H2,1H3.
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethoxy)aniline?
3-methyl-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 205.18 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43165621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).