2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate

C11H11Cl3F3NO3 — CID 135215368

IUPAC2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate
SMILESC=C(OC)/C(=C\C(=C)C(F)(F)F)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3F3NO3/c1-6(11(15,16)17)4-8(7(2)20-3)18-9(19)21-5-10(12,13)14/h4H,1-2,5H2,3H3,(H,18,19)/b8-4+
InChIKeyIRBFNHXCCAOAHP-XBXARRHUSA-N
MW368.57 g/mol
LogP4.25
Rot. Bonds5

About 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate

2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate (PubChem CID 135215368) has the molecular formula C11H11Cl3F3NO3 and a molecular weight of 368.57 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate
PubChem CID135215368
Molecular FormulaC11H11Cl3F3NO3
Molecular Weight368.57 g/mol
Exact Mass366.98
IUPAC Name2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate
SMILESC=C(OC)/C(=C\C(=C)C(F)(F)F)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H11Cl3F3NO3/c1-6(11(15,16)17)4-8(7(2)20-3)18-9(19)21-5-10(12,13)14/h4H,1-2,5H2,3H3,(H,18,19)/b8-4+
InChIKeyIRBFNHXCCAOAHP-XBXARRHUSA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-2-(2,2,2-trichloroethoxycarbonylamino)prop-2-enoate
CID 135017100
2,2,2-trichloroethyl N-(3-fluorobut-2-enyl)carbamate
CID 135056556
4-O-[(4-methoxyphenyl)methyl] 1-O-(2,2,2-trichloroethyl) 2-methylidenebutanedioate
CID 163274266
methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
(3E)-3-methoxy-2-methyl-5-(trifluoromethyl)hexa-1,3,5-triene
CID 178140699
methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661603
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
ethane;2,2,2-trichloroethyl acetate
CID 143703909
2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate
CID 177041199
(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
CID 88661573
2,2,2-trichloroethyl N-(5-methylhex-4-enoylamino)carbamate
CID 10892495
(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 169081160

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate (CID 135215368) is 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate is C=C(OC)/C(=C\C(=C)C(F)(F)F)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate?
The InChIKey is IRBFNHXCCAOAHP-XBXARRHUSA-N. The full InChI is InChI=1S/C11H11Cl3F3NO3/c1-6(11(15,16)17)4-8(7(2)20-3)18-9(19)21-5-10(12,13)14/h4H,1-2,5H2,3H3,(H,18,19)/b8-4+.
What are the key properties of 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate?
2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate has a molecular weight of 368.57 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(3E)-2-methoxy-5-(trifluoromethyl)hexa-1,3,5-trien-3-yl]carbamate is sourced from PubChem (CID 135215368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).