4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline

C13H17F3N2O — CID 79708271

IUPAC4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
SMILESFc1cc(NCC2CCNCC2)ccc1OC(F)F
InChIInChI=1S/C13H17F3N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9,13,17-18H,3-6,8H2
InChIKeyKAMTXKGTLQUNMH-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.84
Rot. Bonds5

About 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline

4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79708271) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
PubChem CID79708271
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
SMILESFc1cc(NCC2CCNCC2)ccc1OC(F)F
InChIInChI=1S/C13H17F3N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9,13,17-18H,3-6,8H2
InChIKeyKAMTXKGTLQUNMH-UHFFFAOYSA-N
XLogP2.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline (CID 79708271) is 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline is Fc1cc(NCC2CCNCC2)ccc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is KAMTXKGTLQUNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c14-11-7-10(1-2-12(11)19-13(15)16)18-8-9-3-5-17-6-4-9/h1-2,7,9,13,17-18H,3-6,8H2.
What are the key properties of 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline?
4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79708271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).