3-(2,2,2-trifluoroethyl)aniline

C8H8F3N — CID 54595012

IUPAC3-(2,2,2-trifluoroethyl)aniline
SMILESNc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C8H8F3N/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5,12H2
InChIKeyFHLUOUXEXWHPHZ-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.37
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)aniline

3-(2,2,2-trifluoroethyl)aniline (PubChem CID 54595012) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)aniline
PubChem CID54595012
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-(2,2,2-trifluoroethyl)aniline
SMILESNc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C8H8F3N/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5,12H2
InChIKeyFHLUOUXEXWHPHZ-UHFFFAOYSA-N
XLogP2.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-trifluoroethyl)aniline
CID 14836858
O-[[3-(2,2,2-trifluoroethyl)phenyl]methyl]hydroxylamine
CID 117293106
4-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 67818172
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
3-(1,1-difluoroethoxymethyl)aniline
CID 68640561
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459084
3-(chloromethyl)aniline
CID 18329590
3-(aminomethyl)aniline;dihydrochloride
CID 23346995
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914
3-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 69380525
3-(2,2,3,3,3-pentafluoropropoxymethyl)aniline
CID 15084974
1-benzyl-4-(2,2,2-trifluoroethyl)benzene
CID 172715361

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-(2,2,2-trifluoroethyl)aniline (CID 54595012) is 3-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)aniline is Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)aniline?
The InChIKey is FHLUOUXEXWHPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c9-8(10,11)5-6-2-1-3-7(12)4-6/h1-4H,5,12H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)aniline?
3-(2,2,2-trifluoroethyl)aniline has a molecular weight of 175.15 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 54595012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).