3-fluoro-N,N-bis(trifluoromethyl)aniline

C8H4F7N — CID 23233631

IUPAC3-fluoro-N,N-bis(trifluoromethyl)aniline
SMILESFc1cccc(N(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C8H4F7N/c9-5-2-1-3-6(4-5)16(7(10,11)12)8(13,14)15/h1-4H
InChIKeyWRQWUUKFUKZFHU-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.67
Rot. Bonds1

About 3-fluoro-N,N-bis(trifluoromethyl)aniline

3-fluoro-N,N-bis(trifluoromethyl)aniline (PubChem CID 23233631) has the molecular formula C8H4F7N and a molecular weight of 247.11 g/mol. Its IUPAC name is 3-fluoro-N,N-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-fluoro-N,N-bis(trifluoromethyl)aniline
PubChem CID23233631
Molecular FormulaC8H4F7N
Molecular Weight247.11 g/mol
Exact Mass247.02
IUPAC Name3-fluoro-N,N-bis(trifluoromethyl)aniline
SMILESFc1cccc(N(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C8H4F7N/c9-5-2-1-3-6(4-5)16(7(10,11)12)8(13,14)15/h1-4H
InChIKeyWRQWUUKFUKZFHU-UHFFFAOYSA-N
XLogP3.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.67
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-fluoro-N,N-bis(trifluoromethyl)aniline?
The IUPAC name of 3-fluoro-N,N-bis(trifluoromethyl)aniline (CID 23233631) is 3-fluoro-N,N-bis(trifluoromethyl)aniline.
What is the SMILES notation for 3-fluoro-N,N-bis(trifluoromethyl)aniline?
The canonical SMILES for 3-fluoro-N,N-bis(trifluoromethyl)aniline is Fc1cccc(N(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 3-fluoro-N,N-bis(trifluoromethyl)aniline?
The InChIKey is WRQWUUKFUKZFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F7N/c9-5-2-1-3-6(4-5)16(7(10,11)12)8(13,14)15/h1-4H.
What are the key properties of 3-fluoro-N,N-bis(trifluoromethyl)aniline?
3-fluoro-N,N-bis(trifluoromethyl)aniline has a molecular weight of 247.11 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-bis(trifluoromethyl)aniline is sourced from PubChem (CID 23233631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).