4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline

C14H18BrF2N — CID 114223728

IUPAC4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCC1CCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N/c1-9-5-12(15)6-10(2)13(9)18-8-11-3-4-14(16,17)7-11/h5-6,11,18H,3-4,7-8H2,1-2H3
InChIKeyKKSHRNTVETZWLO-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.91
Rot. Bonds3

About 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline

4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline (PubChem CID 114223728) has the molecular formula C14H18BrF2N and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
PubChem CID114223728
Molecular FormulaC14H18BrF2N
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1NCC1CCC(F)(F)C1
InChIInChI=1S/C14H18BrF2N/c1-9-5-12(15)6-10(2)13(9)18-8-11-3-4-14(16,17)7-11/h5-6,11,18H,3-4,7-8H2,1-2H3
InChIKeyKKSHRNTVETZWLO-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline?
The IUPAC name of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline (CID 114223728) is 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1NCC1CCC(F)(F)C1.
What is the InChIKey of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline?
The InChIKey is KKSHRNTVETZWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF2N/c1-9-5-12(15)6-10(2)13(9)18-8-11-3-4-14(16,17)7-11/h5-6,11,18H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline?
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline has a molecular weight of 318.21 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 114223728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).