4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde

C16H17F4NO — CID 172585870

IUPAC4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde
SMILESC/C=C(\N=C(\c1ccc(C=O)cc1F)C(C)CC)C(F)(F)F
InChIInChI=1S/C16H17F4NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-10H,4H2,1-3H3/b14-5-,21-15+
InChIKeySHVTZQBQIMPIQT-IYHYWARKSA-N
MW315.31 g/mol
LogP4.94
Rot. Bonds5

About 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde

4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde (PubChem CID 172585870) has the molecular formula C16H17F4NO and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde
PubChem CID172585870
Molecular FormulaC16H17F4NO
Molecular Weight315.31 g/mol
Exact Mass315.12
IUPAC Name4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde
SMILESC/C=C(\N=C(\c1ccc(C=O)cc1F)C(C)CC)C(F)(F)F
InChIInChI=1S/C16H17F4NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-10H,4H2,1-3H3/b14-5-,21-15+
InChIKeySHVTZQBQIMPIQT-IYHYWARKSA-N
XLogP4.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde 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 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde?
The IUPAC name of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde (CID 172585870) is 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde.
What is the SMILES notation for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde?
The canonical SMILES for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde is C/C=C(\N=C(\c1ccc(C=O)cc1F)C(C)CC)C(F)(F)F.
What is the InChIKey of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde?
The InChIKey is SHVTZQBQIMPIQT-IYHYWARKSA-N. The full InChI is InChI=1S/C16H17F4NO/c1-4-10(3)15(21-14(5-2)16(18,19)20)12-7-6-11(9-22)8-13(12)17/h5-10H,4H2,1-3H3/b14-5-,21-15+.
What are the key properties of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde?
4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde has a molecular weight of 315.31 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3-fluorobenzaldehyde is sourced from PubChem (CID 172585870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).