4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline

C12H9F3N2 — CID 165475565

IUPAC4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline
SMILESNc1ccc(-c2ccnc(C(F)F)c2)c(F)c1
InChIInChI=1S/C12H9F3N2/c13-10-6-8(16)1-2-9(10)7-3-4-17-11(5-7)12(14)15/h1-6,12H,16H2
InChIKeyUKSUJHULQRTLFX-UHFFFAOYSA-N
MW238.21 g/mol
LogP3.41
Rot. Bonds2

About 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline

4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline (PubChem CID 165475565) has the molecular formula C12H9F3N2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline
PubChem CID165475565
Molecular FormulaC12H9F3N2
Molecular Weight238.21 g/mol
Exact Mass238.07
IUPAC Name4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline
SMILESNc1ccc(-c2ccnc(C(F)F)c2)c(F)c1
InChIInChI=1S/C12H9F3N2/c13-10-6-8(16)1-2-9(10)7-3-4-17-11(5-7)12(14)15/h1-6,12H,16H2
InChIKeyUKSUJHULQRTLFX-UHFFFAOYSA-N
XLogP3.41
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline?
The IUPAC name of 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline (CID 165475565) is 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline.
What is the SMILES notation for 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline?
The canonical SMILES for 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline is Nc1ccc(-c2ccnc(C(F)F)c2)c(F)c1.
What is the InChIKey of 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline?
The InChIKey is UKSUJHULQRTLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2/c13-10-6-8(16)1-2-9(10)7-3-4-17-11(5-7)12(14)15/h1-6,12H,16H2.
What are the key properties of 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline?
4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline has a molecular weight of 238.21 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)-4-pyridinyl]-3-fluoroaniline is sourced from PubChem (CID 165475565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).