3-fluoro-4-(1,1,2-trifluoroethyl)aniline

C8H7F4N — CID 90024210

IUPAC3-fluoro-4-(1,1,2-trifluoroethyl)aniline
SMILESNc1ccc(C(F)(F)CF)c(F)c1
InChIInChI=1S/C8H7F4N/c9-4-8(11,12)6-2-1-5(13)3-7(6)10/h1-3H,4,13H2
InChIKeySHRZSNIQRLQAGH-UHFFFAOYSA-N
MW193.14 g/mol
LogP2.47
Rot. Bonds2

About 3-fluoro-4-(1,1,2-trifluoroethyl)aniline

3-fluoro-4-(1,1,2-trifluoroethyl)aniline (PubChem CID 90024210) has the molecular formula C8H7F4N and a molecular weight of 193.14 g/mol. Its IUPAC name is 3-fluoro-4-(1,1,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,1,2-trifluoroethyl)aniline
PubChem CID90024210
Molecular FormulaC8H7F4N
Molecular Weight193.14 g/mol
Exact Mass193.05
IUPAC Name3-fluoro-4-(1,1,2-trifluoroethyl)aniline
SMILESNc1ccc(C(F)(F)CF)c(F)c1
InChIInChI=1S/C8H7F4N/c9-4-8(11,12)6-2-1-5(13)3-7(6)10/h1-3H,4,13H2
InChIKeySHRZSNIQRLQAGH-UHFFFAOYSA-N
XLogP2.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 52.47
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-fluoro-4-(1,1,2-trifluoroethyl)aniline?
The IUPAC name of 3-fluoro-4-(1,1,2-trifluoroethyl)aniline (CID 90024210) is 3-fluoro-4-(1,1,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,1,2-trifluoroethyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,1,2-trifluoroethyl)aniline is Nc1ccc(C(F)(F)CF)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,1,2-trifluoroethyl)aniline?
The InChIKey is SHRZSNIQRLQAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4N/c9-4-8(11,12)6-2-1-5(13)3-7(6)10/h1-3H,4,13H2.
What are the key properties of 3-fluoro-4-(1,1,2-trifluoroethyl)aniline?
3-fluoro-4-(1,1,2-trifluoroethyl)aniline has a molecular weight of 193.14 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,1,2-trifluoroethyl)aniline is sourced from PubChem (CID 90024210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).