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

C14H17BrClF2NO — CID 43691052

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C14H17BrClF2NO/c1-8-3-2-4-10(5-8)19-12-7-9(16)6-11(15)13(12)20-14(17)18/h6-8,10,14,19H,2-5H2,1H3
InChIKeyZELMRRMIQQAQIL-UHFFFAOYSA-N
MW368.65 g/mol
LogP5.69
Rot. Bonds4

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline (PubChem CID 43691052) has the molecular formula C14H17BrClF2NO and a molecular weight of 368.65 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline
PubChem CID43691052
Molecular FormulaC14H17BrClF2NO
Molecular Weight368.65 g/mol
Exact Mass367.02
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline
SMILESCC1CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1
InChIInChI=1S/C14H17BrClF2NO/c1-8-3-2-4-10(5-8)19-12-7-9(16)6-11(15)13(12)20-14(17)18/h6-8,10,14,19H,2-5H2,1H3
InChIKeyZELMRRMIQQAQIL-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 55.69
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-methylcyclohexyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline (CID 43691052) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline is CC1CCCC(Nc2cc(Cl)cc(Br)c2OC(F)F)C1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline?
The InChIKey is ZELMRRMIQQAQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClF2NO/c1-8-3-2-4-10(5-8)19-12-7-9(16)6-11(15)13(12)20-14(17)18/h6-8,10,14,19H,2-5H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(3-methylcyclohexyl)aniline has a molecular weight of 368.65 g/mol, XLogP of 5.69, 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-methylcyclohexyl)aniline is sourced from PubChem (CID 43691052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).