4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline

C16H22F3N3 — CID 166729786

IUPAC4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCC(C3CCNCC3(F)F)CC2)c(F)c1
InChIInChI=1S/C16H22F3N3/c17-14-9-12(20)1-2-15(14)22-7-4-11(5-8-22)13-3-6-21-10-16(13,18)19/h1-2,9,11,13,21H,3-8,10,20H2
InChIKeyRMMZUNZUNUDBRK-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.87
Rot. Bonds2

About 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline

4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline (PubChem CID 166729786) has the molecular formula C16H22F3N3 and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline
PubChem CID166729786
Molecular FormulaC16H22F3N3
Molecular Weight313.37 g/mol
Exact Mass313.18
IUPAC Name4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCC(C3CCNCC3(F)F)CC2)c(F)c1
InChIInChI=1S/C16H22F3N3/c17-14-9-12(20)1-2-15(14)22-7-4-11(5-8-22)13-3-6-21-10-16(13,18)19/h1-2,9,11,13,21H,3-8,10,20H2
InChIKeyRMMZUNZUNUDBRK-UHFFFAOYSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline?
The IUPAC name of 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline (CID 166729786) is 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline?
The canonical SMILES for 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline is Nc1ccc(N2CCC(C3CCNCC3(F)F)CC2)c(F)c1.
What is the InChIKey of 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline?
The InChIKey is RMMZUNZUNUDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3/c17-14-9-12(20)1-2-15(14)22-7-4-11(5-8-22)13-3-6-21-10-16(13,18)19/h1-2,9,11,13,21H,3-8,10,20H2.
What are the key properties of 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline?
4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline has a molecular weight of 313.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-difluoropiperidin-4-yl)piperidin-1-yl]-3-fluoroaniline is sourced from PubChem (CID 166729786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).