2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline

C14H19BrFN — CID 107598041

IUPAC2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
SMILESCC1(C)CCCC(Nc2c(F)cccc2Br)C1
InChIInChI=1S/C14H19BrFN/c1-14(2)8-4-5-10(9-14)17-13-11(15)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9H2,1-2H3
InChIKeyOGQICMWWFCNZFB-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.97
Rot. Bonds2

About 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline

2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline (PubChem CID 107598041) has the molecular formula C14H19BrFN and a molecular weight of 300.21 g/mol. Its IUPAC name is 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
PubChem CID107598041
Molecular FormulaC14H19BrFN
Molecular Weight300.21 g/mol
Exact Mass299.07
IUPAC Name2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline
SMILESCC1(C)CCCC(Nc2c(F)cccc2Br)C1
InChIInChI=1S/C14H19BrFN/c1-14(2)8-4-5-10(9-14)17-13-11(15)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9H2,1-2H3
InChIKeyOGQICMWWFCNZFB-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline?
The IUPAC name of 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline (CID 107598041) is 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline.
What is the SMILES notation for 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline?
The canonical SMILES for 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline is CC1(C)CCCC(Nc2c(F)cccc2Br)C1.
What is the InChIKey of 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline?
The InChIKey is OGQICMWWFCNZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN/c1-14(2)8-4-5-10(9-14)17-13-11(15)6-3-7-12(13)16/h3,6-7,10,17H,4-5,8-9H2,1-2H3.
What are the key properties of 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline?
2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline has a molecular weight of 300.21 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,3-dimethylcyclohexyl)-6-fluoroaniline is sourced from PubChem (CID 107598041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).