3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline

C12H16F3N — CID 71635094

IUPAC3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline
SMILESCCc1cccc(N(C(C)C)C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-4-10-6-5-7-11(8-10)16(9(2)3)12(13,14)15/h5-9H,4H2,1-3H3
InChIKeyXBNIIXWMCUDPIC-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.98
Rot. Bonds3

About 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline

3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline (PubChem CID 71635094) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline
PubChem CID71635094
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline
SMILESCCc1cccc(N(C(C)C)C(F)(F)F)c1
InChIInChI=1S/C12H16F3N/c1-4-10-6-5-7-11(8-10)16(9(2)3)12(13,14)15/h5-9H,4H2,1-3H3
InChIKeyXBNIIXWMCUDPIC-UHFFFAOYSA-N
XLogP3.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline?
The IUPAC name of 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline (CID 71635094) is 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline.
What is the SMILES notation for 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline?
The canonical SMILES for 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline is CCc1cccc(N(C(C)C)C(F)(F)F)c1.
What is the InChIKey of 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline?
The InChIKey is XBNIIXWMCUDPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-4-10-6-5-7-11(8-10)16(9(2)3)12(13,14)15/h5-9H,4H2,1-3H3.
What are the key properties of 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline?
3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline has a molecular weight of 231.26 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-propan-2-yl-N-(trifluoromethyl)aniline is sourced from PubChem (CID 71635094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).