3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline

C15H19BrClF2NO — CID 64761216

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline
SMILESCC1CCC(C)C(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C15H19BrClF2NO/c1-8-3-4-9(2)12(5-8)20-13-7-10(17)6-11(16)14(13)21-15(18)19/h6-9,12,15,20H,3-5H2,1-2H3
InChIKeyYCARQJOGTMYCCE-UHFFFAOYSA-N
MW382.68 g/mol
LogP5.94
Rot. Bonds4

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline (PubChem CID 64761216) has the molecular formula C15H19BrClF2NO and a molecular weight of 382.68 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline
PubChem CID64761216
Molecular FormulaC15H19BrClF2NO
Molecular Weight382.68 g/mol
Exact Mass381.03
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline
SMILESCC1CCC(C)C(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C15H19BrClF2NO/c1-8-3-4-9(2)12(5-8)20-13-7-10(17)6-11(16)14(13)21-15(18)19/h6-9,12,15,20H,3-5H2,1-2H3
InChIKeyYCARQJOGTMYCCE-UHFFFAOYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.94
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-(2,5-dimethylcyclohexyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline (CID 64761216) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline is CC1CCC(C)C(Nc2cc(Cl)cc(Br)c2OC(F)F)C1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline?
The InChIKey is YCARQJOGTMYCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClF2NO/c1-8-3-4-9(2)12(5-8)20-13-7-10(17)6-11(16)14(13)21-15(18)19/h6-9,12,15,20H,3-5H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2,5-dimethylcyclohexyl)aniline has a molecular weight of 382.68 g/mol, XLogP of 5.94, 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-(2,5-dimethylcyclohexyl)aniline is sourced from PubChem (CID 64761216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).