3-(1,1,1-trifluoropropan-2-yl)aniline

C9H10F3N — CID 83381748

IUPAC3-(1,1,1-trifluoropropan-2-yl)aniline
SMILESCC(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C9H10F3N/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3
InChIKeyGELAXKCHNJCAAL-UHFFFAOYSA-N
MW189.18 g/mol
LogP2.93
Rot. Bonds1

About 3-(1,1,1-trifluoropropan-2-yl)aniline

3-(1,1,1-trifluoropropan-2-yl)aniline (PubChem CID 83381748) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 3-(1,1,1-trifluoropropan-2-yl)aniline.

Molecular Properties

Compound Name3-(1,1,1-trifluoropropan-2-yl)aniline
PubChem CID83381748
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name3-(1,1,1-trifluoropropan-2-yl)aniline
SMILESCC(c1cccc(N)c1)C(F)(F)F
InChIInChI=1S/C9H10F3N/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3
InChIKeyGELAXKCHNJCAAL-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)aniline?
The IUPAC name of 3-(1,1,1-trifluoropropan-2-yl)aniline (CID 83381748) is 3-(1,1,1-trifluoropropan-2-yl)aniline.
What is the SMILES notation for 3-(1,1,1-trifluoropropan-2-yl)aniline?
The canonical SMILES for 3-(1,1,1-trifluoropropan-2-yl)aniline is CC(c1cccc(N)c1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoropropan-2-yl)aniline?
The InChIKey is GELAXKCHNJCAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-6(9(10,11)12)7-3-2-4-8(13)5-7/h2-6H,13H2,1H3.
What are the key properties of 3-(1,1,1-trifluoropropan-2-yl)aniline?
3-(1,1,1-trifluoropropan-2-yl)aniline has a molecular weight of 189.18 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoropropan-2-yl)aniline is sourced from PubChem (CID 83381748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).