N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline

C17H23F2NO — CID 144804946

IUPACN-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline
SMILESCC1CC2C[C@](C)(C1)C2OCCNc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO/c1-11-7-12-10-17(2,9-11)16(12)21-6-5-20-15-4-3-13(18)8-14(15)19/h3-4,8,11-12,16,20H,5-7,9-10H2,1-2H3/t11?,12?,16?,17-/m0/s1
InChIKeyICGSORONGJVJCD-OUYDNOHKSA-N
MW295.37 g/mol
LogP4.22
Rot. Bonds5

About N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline

N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline (PubChem CID 144804946) has the molecular formula C17H23F2NO and a molecular weight of 295.37 g/mol. Its IUPAC name is N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline.

Molecular Properties

Compound NameN-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline
PubChem CID144804946
Molecular FormulaC17H23F2NO
Molecular Weight295.37 g/mol
Exact Mass295.17
IUPAC NameN-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline
SMILESCC1CC2C[C@](C)(C1)C2OCCNc1ccc(F)cc1F
InChIInChI=1S/C17H23F2NO/c1-11-7-12-10-17(2,9-11)16(12)21-6-5-20-15-4-3-13(18)8-14(15)19/h3-4,8,11-12,16,20H,5-7,9-10H2,1-2H3/t11?,12?,16?,17-/m0/s1
InChIKeyICGSORONGJVJCD-OUYDNOHKSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline?
The IUPAC name of N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline (CID 144804946) is N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline.
What is the SMILES notation for N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline?
The canonical SMILES for N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline is CC1CC2C[C@](C)(C1)C2OCCNc1ccc(F)cc1F.
What is the InChIKey of N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline?
The InChIKey is ICGSORONGJVJCD-OUYDNOHKSA-N. The full InChI is InChI=1S/C17H23F2NO/c1-11-7-12-10-17(2,9-11)16(12)21-6-5-20-15-4-3-13(18)8-14(15)19/h3-4,8,11-12,16,20H,5-7,9-10H2,1-2H3/t11?,12?,16?,17-/m0/s1.
What are the key properties of N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline?
N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline has a molecular weight of 295.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1,3-dimethyl-6-bicyclo[3.1.1]heptanyl]oxy]ethyl]-2,4-difluoroaniline is sourced from PubChem (CID 144804946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).