methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate

C18H16F3N3O3 — CID 144727689

IUPACmethyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-26-16(25)10-12-2-4-13(5-3-12)17(22)24-11-23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9,11H,10H2,1H3,(H2,22,23,24)
InChIKeyRMOZYCOMKCSPST-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate

methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate (PubChem CID 144727689) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
PubChem CID144727689
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3N3O3/c1-26-16(25)10-12-2-4-13(5-3-12)17(22)24-11-23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9,11H,10H2,1H3,(H2,22,23,24)
InChIKeyRMOZYCOMKCSPST-UHFFFAOYSA-N
XLogP3.37
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid
CID 157226623
N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 161392847
(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511583
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
CID 123265014
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate (CID 144727689) is methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate is COC(=O)Cc1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate?
The InChIKey is RMOZYCOMKCSPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-26-16(25)10-12-2-4-13(5-3-12)17(22)24-11-23-14-6-8-15(9-7-14)27-18(19,20)21/h2-9,11H,10H2,1H3,(H2,22,23,24).
What are the key properties of methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate?
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate has a molecular weight of 379.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate is sourced from PubChem (CID 144727689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).