2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline

C13H16F2N2 — CID 9058451

IUPAC2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline
SMILESC[C@H]1CCC/C(=N/Nc2ccc(F)cc2F)C1
InChIInChI=1S/C13H16F2N2/c1-9-3-2-4-11(7-9)16-17-13-6-5-10(14)8-12(13)15/h5-6,8-9,17H,2-4,7H2,1H3/b16-11-/t9-/m0/s1
InChIKeyNHUROJCHZFWUOF-WNTQAOTGSA-N
MW238.28 g/mol
LogP3.94
Rot. Bonds2

About 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline

2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline (PubChem CID 9058451) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline
PubChem CID9058451
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline
SMILESC[C@H]1CCC/C(=N/Nc2ccc(F)cc2F)C1
InChIInChI=1S/C13H16F2N2/c1-9-3-2-4-11(7-9)16-17-13-6-5-10(14)8-12(13)15/h5-6,8-9,17H,2-4,7H2,1H3/b16-11-/t9-/m0/s1
InChIKeyNHUROJCHZFWUOF-WNTQAOTGSA-N
XLogP3.94
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline?
The IUPAC name of 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline (CID 9058451) is 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline.
What is the SMILES notation for 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline?
The canonical SMILES for 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline is C[C@H]1CCC/C(=N/Nc2ccc(F)cc2F)C1.
What is the InChIKey of 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline?
The InChIKey is NHUROJCHZFWUOF-WNTQAOTGSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-9-3-2-4-11(7-9)16-17-13-6-5-10(14)8-12(13)15/h5-6,8-9,17H,2-4,7H2,1H3/b16-11-/t9-/m0/s1.
What are the key properties of 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline?
2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline has a molecular weight of 238.28 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline is sourced from PubChem (CID 9058451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).