1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea

C20H19F5N4O2 — CID 143265421

IUPAC1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
SMILESC/C=N\N(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C20H19F5N4O2/c1-4-17(29(3)26-5-2)14-11-13(7-9-18(14)31-20(23,24)25)27-19(30)28-16-8-6-12(21)10-15(16)22/h4-11H,1-3H3,(H2,27,28,30)/b17-4-,26-5-
InChIKeyCCBMVJQSDSMSLO-HKGNSGDISA-N
MW442.39 g/mol
LogP5.81
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea

1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea (PubChem CID 143265421) has the molecular formula C20H19F5N4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
PubChem CID143265421
Molecular FormulaC20H19F5N4O2
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea
SMILESC/C=N\N(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C20H19F5N4O2/c1-4-17(29(3)26-5-2)14-11-13(7-9-18(14)31-20(23,24)25)27-19(30)28-16-8-6-12(21)10-15(16)22/h4-11H,1-3H3,(H2,27,28,30)/b17-4-,26-5-
InChIKeyCCBMVJQSDSMSLO-HKGNSGDISA-N
XLogP5.81
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.39
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2,4-difluorophenyl)-1-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46457495
1-(2,4-difluorophenyl)-3-(3,4-dipropoxyphenyl)urea
CID 2554098
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 46859657
1-(2,4-difluorophenyl)-3-(3-iodophenyl)urea
CID 47103689
butyl 4-[(2,4-difluorophenyl)carbamoylamino]benzoate
CID 46859665
1-[4-[2-(dimethylamino)ethoxy]-3-[1-[methyl-[(Z)-propylideneamino]amino]ethenyl]phenyl]-3-(4-fluoro-2-hydroxyphenyl)urea
CID 142996321
3-[(2,4-difluorophenyl)carbamoylamino]benzoic acid
CID 6464794
[4-[(2,4-difluorophenyl)carbamoylamino]phenyl] sulfamate
CID 70694601
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630
1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethanone
CID 131527772

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea (CID 143265421) is 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea is C/C=N\N(C)/C(=C\C)c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OC(F)(F)F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CCBMVJQSDSMSLO-HKGNSGDISA-N. The full InChI is InChI=1S/C20H19F5N4O2/c1-4-17(29(3)26-5-2)14-11-13(7-9-18(14)31-20(23,24)25)27-19(30)28-16-8-6-12(21)10-15(16)22/h4-11H,1-3H3,(H2,27,28,30)/b17-4-,26-5-.
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea?
1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 442.39 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-[(Z)-1-[[(Z)-ethylideneamino]-methylamino]prop-1-enyl]-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 143265421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).