4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline

C13H15BrF3N — CID 114223927

IUPAC4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
SMILESCc1cc(Br)c(F)cc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H15BrF3N/c1-8-4-10(14)11(15)5-12(8)18-7-9-2-3-13(16,17)6-9/h4-5,9,18H,2-3,6-7H2,1H3
InChIKeyLOCQCDKLBWWBPJ-UHFFFAOYSA-N
MW322.17 g/mol
LogP4.74
Rot. Bonds3

About 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline

4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline (PubChem CID 114223927) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
PubChem CID114223927
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
SMILESCc1cc(Br)c(F)cc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H15BrF3N/c1-8-4-10(14)11(15)5-12(8)18-7-9-2-3-13(16,17)6-9/h4-5,9,18H,2-3,6-7H2,1H3
InChIKeyLOCQCDKLBWWBPJ-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
CID 114223721
2-bromo-N-[(3,3-difluorocyclopentyl)methyl]-4-fluoroaniline
CID 114223731
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
CID 114223728
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492956
N-[(3,3-difluorocyclopentyl)methyl]-2,6-difluoro-3-methylaniline
CID 114223899
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline
CID 114223784
5-bromo-N-(2-cyclohexylethyl)-4-fluoro-2-methylaniline
CID 107591544
4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339
N-[(3,3-difluorocyclohexyl)methyl]-3-fluoro-2-iodoaniline
CID 114259853

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline?
The IUPAC name of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline (CID 114223927) is 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline.
What is the SMILES notation for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline?
The canonical SMILES for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline is Cc1cc(Br)c(F)cc1NCC1CCC(F)(F)C1.
What is the InChIKey of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline?
The InChIKey is LOCQCDKLBWWBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c1-8-4-10(14)11(15)5-12(8)18-7-9-2-3-13(16,17)6-9/h4-5,9,18H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline?
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline has a molecular weight of 322.17 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline is sourced from PubChem (CID 114223927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).