2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline

C13H9F4N — CID 134624111

IUPAC2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1cccc(-c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C13H9F4N/c14-12-10(2-1-3-11(12)18)8-4-6-9(7-5-8)13(15,16)17/h1-7H,18H2
InChIKeySGJKMLWISCSHBC-UHFFFAOYSA-N
MW255.21 g/mol
LogP4.09
Rot. Bonds1

About 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline

2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 134624111) has the molecular formula C13H9F4N and a molecular weight of 255.21 g/mol. Its IUPAC name is 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline
PubChem CID134624111
Molecular FormulaC13H9F4N
Molecular Weight255.21 g/mol
Exact Mass255.07
IUPAC Name2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline
SMILESNc1cccc(-c2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C13H9F4N/c14-12-10(2-1-3-11(12)18)8-4-6-9(7-5-8)13(15,16)17/h1-7H,18H2
InChIKeySGJKMLWISCSHBC-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 54.09
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 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline (CID 134624111) is 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline is Nc1cccc(-c2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is SGJKMLWISCSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N/c14-12-10(2-1-3-11(12)18)8-4-6-9(7-5-8)13(15,16)17/h1-7H,18H2.
What are the key properties of 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline?
2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 255.21 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 134624111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).