ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen

C18H26F4N2O4 — CID 143831258

IUPACethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.[H][H].[H][H]
InChIInChI=1S/C18H22F4N2O4.2H2/c1-2-27-16(25)15(19)7-5-3-4-6-12-23-17(26)24-13-8-10-14(11-9-13)28-18(20,21)22;;/h7-11H,2-6,12H2,1H3,(H2,23,24,26);2*1H/b15-7-;;
InChIKeyHRXIROZRIVLEJG-XRXZUQKVSA-N
MW410.41 g/mol
LogP5.18
Rot. Bonds10

About ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen

ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen (PubChem CID 143831258) has the molecular formula C18H26F4N2O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
PubChem CID143831258
Molecular FormulaC18H26F4N2O4
Molecular Weight410.41 g/mol
Exact Mass410.18
IUPAC Nameethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.[H][H].[H][H]
InChIInChI=1S/C18H22F4N2O4.2H2/c1-2-27-16(25)15(19)7-5-3-4-6-12-23-17(26)24-13-8-10-14(11-9-13)28-18(20,21)22;;/h7-11H,2-6,12H2,1H3,(H2,23,24,26);2*1H/b15-7-;;
InChIKeyHRXIROZRIVLEJG-XRXZUQKVSA-N
XLogP5.18
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
2-fluoro-8-[[4-(trifluoromethyl)phenyl]carbamoylamino]oct-2-enoic acid
CID 68878653
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
(E)-2-fluoro-8-[(4-fluorophenyl)carbamoylamino]oct-2-enamide
CID 68876188
6-[(4-ethoxycarbonyloxyphenyl)carbamoylamino]hexanoic acid
CID 108865498
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
ethyl 2-chloro-2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]acetate
CID 75076919
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen?
The IUPAC name of ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen (CID 143831258) is ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen.
What is the SMILES notation for ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen?
The canonical SMILES for ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen is CCOC(=O)/C(F)=C/CCCCCNC(=O)Nc1ccc(OC(F)(F)F)cc1.[H][H].[H][H].
What is the InChIKey of ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen?
The InChIKey is HRXIROZRIVLEJG-XRXZUQKVSA-N. The full InChI is InChI=1S/C18H22F4N2O4.2H2/c1-2-27-16(25)15(19)7-5-3-4-6-12-23-17(26)24-13-8-10-14(11-9-13)28-18(20,21)22;;/h7-11H,2-6,12H2,1H3,(H2,23,24,26);2*1H/b15-7-;;.
What are the key properties of ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen?
ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen has a molecular weight of 410.41 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen is sourced from PubChem (CID 143831258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).