N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline

C13H16F3N — CID 114223721

IUPACN-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H16F3N/c1-9-6-11(14)2-3-12(9)17-8-10-4-5-13(15,16)7-10/h2-3,6,10,17H,4-5,7-8H2,1H3
InChIKeyMHDUEGMZUAFEJV-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.98
Rot. Bonds3

About N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline

N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline (PubChem CID 114223721) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
PubChem CID114223721
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
SMILESCc1cc(F)ccc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H16F3N/c1-9-6-11(14)2-3-12(9)17-8-10-4-5-13(15,16)7-10/h2-3,6,10,17H,4-5,7-8H2,1H3
InChIKeyMHDUEGMZUAFEJV-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.98
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]-4-fluoro-2-methylaniline?
The IUPAC name of N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline (CID 114223721) is N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline.
What is the SMILES notation for N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline?
The canonical SMILES for N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline is Cc1cc(F)ccc1NCC1CCC(F)(F)C1.
What is the InChIKey of N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline?
The InChIKey is MHDUEGMZUAFEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-9-6-11(14)2-3-12(9)17-8-10-4-5-13(15,16)7-10/h2-3,6,10,17H,4-5,7-8H2,1H3.
What are the key properties of N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline?
N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline has a molecular weight of 243.27 g/mol, XLogP of 3.98, 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]-4-fluoro-2-methylaniline is sourced from PubChem (CID 114223721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).