3-(2,2,2-trifluoro-1-methoxyethyl)aniline

C9H10F3NO — CID 68987189

IUPAC3-(2,2,2-trifluoro-1-methoxyethyl)aniline
SMILESCOC(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-14-8(9(10,11)12)6-3-2-4-7(13)5-6/h2-5,8H,13H2,1H3
InChIKeyMDTSXKRJXZROCS-UHFFFAOYSA-N
MW205.18 g/mol
LogP2.52
Rot. Bonds2

About 3-(2,2,2-trifluoro-1-methoxyethyl)aniline

3-(2,2,2-trifluoro-1-methoxyethyl)aniline (PubChem CID 68987189) has the molecular formula C9H10F3NO and a molecular weight of 205.18 g/mol. Its IUPAC name is 3-(2,2,2-trifluoro-1-methoxyethyl)aniline.

Molecular Properties

Compound Name3-(2,2,2-trifluoro-1-methoxyethyl)aniline
PubChem CID68987189
Molecular FormulaC9H10F3NO
Molecular Weight205.18 g/mol
Exact Mass205.07
IUPAC Name3-(2,2,2-trifluoro-1-methoxyethyl)aniline
SMILESCOC(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C9H10F3NO/c1-14-8(9(10,11)12)6-3-2-4-7(13)5-6/h2-5,8H,13H2,1H3
InChIKeyMDTSXKRJXZROCS-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

(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
N-methyl-1-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]ethanamine
CID 84737499
3-(1,2,2,2-tetrafluoroethyl)aniline
CID 83854117
3-(1-amino-2,2,2-trifluoroethyl)aniline
CID 55273208
3-[1-(1,1,1-trifluoropropan-2-yloxy)ethyl]aniline
CID 66275415
2-methyl-2-[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]propanoic acid
CID 84738899
3-[2-[(3-aminophenyl)-phenoxymethyl]-3,3,3-trifluoro-1-phenoxy-2-(trifluoromethyl)propyl]aniline
CID 154365933
(2R)-2-(3-aminophenyl)-2-methoxyacetic acid
CID 67007354
3-[(1S)-1-amino-2-methoxyethyl]aniline
CID 55291978
N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309035
1-(3-aminophenyl)-5,5,5-trifluoropentan-1-ol
CID 106695875
(2-bromo-2,2-difluoro-1-methoxyethyl)benzene
CID 165349696

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The IUPAC name of 3-(2,2,2-trifluoro-1-methoxyethyl)aniline (CID 68987189) is 3-(2,2,2-trifluoro-1-methoxyethyl)aniline.
What is the SMILES notation for 3-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The canonical SMILES for 3-(2,2,2-trifluoro-1-methoxyethyl)aniline is COC(c1cccc(N)c1)C(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoro-1-methoxyethyl)aniline?
The InChIKey is MDTSXKRJXZROCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO/c1-14-8(9(10,11)12)6-3-2-4-7(13)5-6/h2-5,8H,13H2,1H3.
What are the key properties of 3-(2,2,2-trifluoro-1-methoxyethyl)aniline?
3-(2,2,2-trifluoro-1-methoxyethyl)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-(2,2,2-trifluoro-1-methoxyethyl)aniline is sourced from PubChem (CID 68987189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).