3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline

C13H15BrClF2NO — CID 64501696

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline
SMILESCC1CCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C13H15BrClF2NO/c1-7-2-3-9(4-7)18-11-6-8(15)5-10(14)12(11)19-13(16)17/h5-7,9,13,18H,2-4H2,1H3
InChIKeyGBWCTBNFWOWQQR-UHFFFAOYSA-N
MW354.62 g/mol
LogP5.30
Rot. Bonds4

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline (PubChem CID 64501696) has the molecular formula C13H15BrClF2NO and a molecular weight of 354.62 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline
PubChem CID64501696
Molecular FormulaC13H15BrClF2NO
Molecular Weight354.62 g/mol
Exact Mass353.00
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline
SMILESCC1CCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C13H15BrClF2NO/c1-7-2-3-9(4-7)18-11-6-8(15)5-10(14)12(11)19-13(16)17/h5-7,9,13,18H,2-4H2,1H3
InChIKeyGBWCTBNFWOWQQR-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline (CID 64501696) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline is CC1CCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline?
The InChIKey is GBWCTBNFWOWQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2NO/c1-7-2-3-9(4-7)18-11-6-8(15)5-10(14)12(11)19-13(16)17/h5-7,9,13,18H,2-4H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline has a molecular weight of 354.62 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclopentyl)aniline is sourced from PubChem (CID 64501696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).