N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide

C18H21F3N2O2 — CID 135190229

IUPACN-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide
SMILESC=C(/C=C(\CC)C(F)(F)F)C(C)=NOCc1c(C)cccc1NC=O
InChIInChI=1S/C18H21F3N2O2/c1-5-15(18(19,20)21)9-13(3)14(4)23-25-10-16-12(2)7-6-8-17(16)22-11-24/h6-9,11H,3,5,10H2,1-2,4H3,(H,22,24)/b15-9+,23-14?
InChIKeyQYWZDKZDSGPIRZ-UVCBWVSHSA-N
MW354.37 g/mol
LogP4.91
Rot. Bonds8

About N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide

N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide (PubChem CID 135190229) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide
PubChem CID135190229
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC NameN-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide
SMILESC=C(/C=C(\CC)C(F)(F)F)C(C)=NOCc1c(C)cccc1NC=O
InChIInChI=1S/C18H21F3N2O2/c1-5-15(18(19,20)21)9-13(3)14(4)23-25-10-16-12(2)7-6-8-17(16)22-11-24/h6-9,11H,3,5,10H2,1-2,4H3,(H,22,24)/b15-9+,23-14?
InChIKeyQYWZDKZDSGPIRZ-UVCBWVSHSA-N
XLogP4.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide?
The IUPAC name of N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide (CID 135190229) is N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide.
What is the SMILES notation for N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide?
The canonical SMILES for N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide is C=C(/C=C(\CC)C(F)(F)F)C(C)=NOCc1c(C)cccc1NC=O.
What is the InChIKey of N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide?
The InChIKey is QYWZDKZDSGPIRZ-UVCBWVSHSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-5-15(18(19,20)21)9-13(3)14(4)23-25-10-16-12(2)7-6-8-17(16)22-11-24/h6-9,11H,3,5,10H2,1-2,4H3,(H,22,24)/b15-9+,23-14?.
What are the key properties of N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide?
N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide has a molecular weight of 354.37 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-[[[(E)-3-methylidene-5-(trifluoromethyl)hept-4-en-2-ylidene]amino]oxymethyl]phenyl]formamide is sourced from PubChem (CID 135190229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).