ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline

C12H17F4N — CID 166546448

IUPACethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC.CC(C)c1cc(N)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F4N.C2H6/c1-5(2)6-3-7(10(12,13)14)9(11)8(15)4-6;1-2/h3-5H,15H2,1-2H3;1-2H3
InChIKeyXFLHCOPLNUYLDU-UHFFFAOYSA-N
MW251.27 g/mol
LogP4.58
Rot. Bonds1

About ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline

ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline (PubChem CID 166546448) has the molecular formula C12H17F4N and a molecular weight of 251.27 g/mol. Its IUPAC name is ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Nameethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline
PubChem CID166546448
Molecular FormulaC12H17F4N
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nameethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline
SMILESCC.CC(C)c1cc(N)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H11F4N.C2H6/c1-5(2)6-3-7(10(12,13)14)9(11)8(15)4-6;1-2/h3-5H,15H2,1-2H3;1-2H3
InChIKeyXFLHCOPLNUYLDU-UHFFFAOYSA-N
XLogP4.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 54.58
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 ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline?
The IUPAC name of ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline (CID 166546448) is ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline is CC.CC(C)c1cc(N)c(F)c(C(F)(F)F)c1.
What is the InChIKey of ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline?
The InChIKey is XFLHCOPLNUYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F4N.C2H6/c1-5(2)6-3-7(10(12,13)14)9(11)8(15)4-6;1-2/h3-5H,15H2,1-2H3;1-2H3.
What are the key properties of ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline?
ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline has a molecular weight of 251.27 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 166546448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).