4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride

C9H10ClF4N — CID 68821424

IUPAC4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
SMILESCCc1ccc(N)c(F)c1C(F)(F)F.Cl
InChIInChI=1S/C9H9F4N.ClH/c1-2-5-3-4-6(14)8(10)7(5)9(11,12)13;/h3-4H,2,14H2,1H3;1H
InChIKeyNBZRSPZDSFFCED-UHFFFAOYSA-N
MW243.63 g/mol
LogP3.41
Rot. Bonds1

About 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride

4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride (PubChem CID 68821424) has the molecular formula C9H10ClF4N and a molecular weight of 243.63 g/mol. Its IUPAC name is 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride.

Molecular Properties

Compound Name4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
PubChem CID68821424
Molecular FormulaC9H10ClF4N
Molecular Weight243.63 g/mol
Exact Mass243.04
IUPAC Name4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride
SMILESCCc1ccc(N)c(F)c1C(F)(F)F.Cl
InChIInChI=1S/C9H9F4N.ClH/c1-2-5-3-4-6(14)8(10)7(5)9(11,12)13;/h3-4H,2,14H2,1H3;1H
InChIKeyNBZRSPZDSFFCED-UHFFFAOYSA-N
XLogP3.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.63
LogP ≤ 53.41
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 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride?
The IUPAC name of 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride (CID 68821424) is 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride.
What is the SMILES notation for 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride?
The canonical SMILES for 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride is CCc1ccc(N)c(F)c1C(F)(F)F.Cl.
What is the InChIKey of 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride?
The InChIKey is NBZRSPZDSFFCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N.ClH/c1-2-5-3-4-6(14)8(10)7(5)9(11,12)13;/h3-4H,2,14H2,1H3;1H.
What are the key properties of 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride?
4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride has a molecular weight of 243.63 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-fluoro-3-(trifluoromethyl)aniline;hydrochloride is sourced from PubChem (CID 68821424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).