N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline

C13H15F4N — CID 114223899

IUPACN-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCC(F)(F)C2)c1F
InChIInChI=1S/C13H15F4N/c1-8-2-3-10(14)12(11(8)15)18-7-9-4-5-13(16,17)6-9/h2-3,9,18H,4-7H2,1H3
InChIKeyKHIJZEHQRZOTLP-UHFFFAOYSA-N
MW261.26 g/mol
LogP4.12
Rot. Bonds3

About N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline

N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 114223899) has the molecular formula C13H15F4N and a molecular weight of 261.26 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID114223899
Molecular FormulaC13H15F4N
Molecular Weight261.26 g/mol
Exact Mass261.11
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCC(F)(F)C2)c1F
InChIInChI=1S/C13H15F4N/c1-8-2-3-10(14)12(11(8)15)18-7-9-4-5-13(16,17)6-9/h2-3,9,18H,4-7H2,1H3
InChIKeyKHIJZEHQRZOTLP-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline (CID 114223899) is N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCC2CCC(F)(F)C2)c1F.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is KHIJZEHQRZOTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N/c1-8-2-3-10(14)12(11(8)15)18-7-9-4-5-13(16,17)6-9/h2-3,9,18H,4-7H2,1H3.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline?
N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 261.26 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 114223899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).