3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline

C23H28FNO — CID 150782667

IUPAC3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline
SMILESCC1CCC2C(C)(C)C2(c2ccccc2CONc2cccc(F)c2)C1
InChIInChI=1S/C23H28FNO/c1-16-11-12-21-22(2,3)23(21,14-16)20-10-5-4-7-17(20)15-26-25-19-9-6-8-18(24)13-19/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3
InChIKeyKCFAHUHHOPTIKW-UHFFFAOYSA-N
MW353.48 g/mol
LogP6.08
Rot. Bonds5

About 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline

3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline (PubChem CID 150782667) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline.

Molecular Properties

Compound Name3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline
PubChem CID150782667
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC Name3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline
SMILESCC1CCC2C(C)(C)C2(c2ccccc2CONc2cccc(F)c2)C1
InChIInChI=1S/C23H28FNO/c1-16-11-12-21-22(2,3)23(21,14-16)20-10-5-4-7-17(20)15-26-25-19-9-6-8-18(24)13-19/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3
InChIKeyKCFAHUHHOPTIKW-UHFFFAOYSA-N
XLogP6.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline?
The IUPAC name of 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline (CID 150782667) is 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline.
What is the SMILES notation for 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline?
The canonical SMILES for 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline is CC1CCC2C(C)(C)C2(c2ccccc2CONc2cccc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline?
The InChIKey is KCFAHUHHOPTIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO/c1-16-11-12-21-22(2,3)23(21,14-16)20-10-5-4-7-17(20)15-26-25-19-9-6-8-18(24)13-19/h4-10,13,16,21,25H,11-12,14-15H2,1-3H3.
What are the key properties of 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline?
3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline has a molecular weight of 353.48 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[2-(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)phenyl]methoxy]aniline is sourced from PubChem (CID 150782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).