4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide

C18H16ClF3N2O2 — CID 19586029

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C/CC(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O2/c1-12-10-15(6-7-16(12)19)26-11-13-2-4-14(5-3-13)17(25)24-23-9-8-18(20,21)22/h2-7,9-10H,8,11H2,1H3,(H,24,25)/b23-9+
InChIKeyDWYDCQKNKGXORC-NUGSKGIGSA-N
MW384.79 g/mol
LogP4.90
Rot. Bonds6

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide (PubChem CID 19586029) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
PubChem CID19586029
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C/CC(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C18H16ClF3N2O2/c1-12-10-15(6-7-16(12)19)26-11-13-2-4-14(5-3-13)17(25)24-23-9-8-18(20,21)22/h2-7,9-10H,8,11H2,1H3,(H,24,25)/b23-9+
InChIKeyDWYDCQKNKGXORC-NUGSKGIGSA-N
XLogP4.90
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
CID 7930001
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 7929973
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18281877
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991420
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]pyridine-2-carbohydrazide
CID 24537801
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 6263348
N-[1-[4-(azepan-1-yl)phenyl]ethylideneamino]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 4843166
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
N-[1-[2-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]hydrazinyl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 24658052
N-[3-[[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31322107

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide (CID 19586029) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide is Cc1cc(OCc2ccc(C(=O)N/N=C/CC(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide?
The InChIKey is DWYDCQKNKGXORC-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c1-12-10-15(6-7-16(12)19)26-11-13-2-4-14(5-3-13)17(25)24-23-9-8-18(20,21)22/h2-7,9-10H,8,11H2,1H3,(H,24,25)/b23-9+.
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide?
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide has a molecular weight of 384.79 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide is sourced from PubChem (CID 19586029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).