2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline

C16H14F3N — CID 62810502

IUPAC2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline
SMILESFc1cc(F)c(F)c(NC2CC(c3ccccc3)C2)c1
InChIInChI=1S/C16H14F3N/c17-12-8-14(18)16(19)15(9-12)20-13-6-11(7-13)10-4-2-1-3-5-10/h1-5,8-9,11,13,20H,6-7H2
InChIKeyHCSQAPMZKBVHAL-UHFFFAOYSA-N
MW277.29 g/mol
LogP4.46
Rot. Bonds3

About 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline

2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline (PubChem CID 62810502) has the molecular formula C16H14F3N and a molecular weight of 277.29 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline
PubChem CID62810502
Molecular FormulaC16H14F3N
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline
SMILESFc1cc(F)c(F)c(NC2CC(c3ccccc3)C2)c1
InChIInChI=1S/C16H14F3N/c17-12-8-14(18)16(19)15(9-12)20-13-6-11(7-13)10-4-2-1-3-5-10/h1-5,8-9,11,13,20H,6-7H2
InChIKeyHCSQAPMZKBVHAL-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline (CID 62810502) is 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline is Fc1cc(F)c(F)c(NC2CC(c3ccccc3)C2)c1.
What is the InChIKey of 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline?
The InChIKey is HCSQAPMZKBVHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N/c17-12-8-14(18)16(19)15(9-12)20-13-6-11(7-13)10-4-2-1-3-5-10/h1-5,8-9,11,13,20H,6-7H2.
What are the key properties of 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline?
2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline has a molecular weight of 277.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 62810502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).