2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline

C16H23BrClN — CID 103478310

IUPAC2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline
SMILESCC(C)(C)C1CCCCC1Nc1cccc(Cl)c1Br
InChIInChI=1S/C16H23BrClN/c1-16(2,3)11-7-4-5-9-13(11)19-14-10-6-8-12(18)15(14)17/h6,8,10-11,13,19H,4-5,7,9H2,1-3H3
InChIKeyYCQSLADDGUSFQQ-UHFFFAOYSA-N
MW344.72 g/mol
LogP6.12
Rot. Bonds2

About 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline

2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline (PubChem CID 103478310) has the molecular formula C16H23BrClN and a molecular weight of 344.72 g/mol. Its IUPAC name is 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline
PubChem CID103478310
Molecular FormulaC16H23BrClN
Molecular Weight344.72 g/mol
Exact Mass343.07
IUPAC Name2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline
SMILESCC(C)(C)C1CCCCC1Nc1cccc(Cl)c1Br
InChIInChI=1S/C16H23BrClN/c1-16(2,3)11-7-4-5-9-13(11)19-14-10-6-8-12(18)15(14)17/h6,8,10-11,13,19H,4-5,7,9H2,1-3H3
InChIKeyYCQSLADDGUSFQQ-UHFFFAOYSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.72
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline?
The IUPAC name of 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline (CID 103478310) is 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline?
The canonical SMILES for 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline is CC(C)(C)C1CCCCC1Nc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline?
The InChIKey is YCQSLADDGUSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClN/c1-16(2,3)11-7-4-5-9-13(11)19-14-10-6-8-12(18)15(14)17/h6,8,10-11,13,19H,4-5,7,9H2,1-3H3.
What are the key properties of 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline?
2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline has a molecular weight of 344.72 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-tert-butylcyclohexyl)-3-chloroaniline is sourced from PubChem (CID 103478310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).