(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid

C11H14F3NO3 — CID 166951328

IUPAC(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid
SMILESC=N/C(=C\C=C(/C)OCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-8(4-5-9(15-2)10(16)17)18-7-3-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b8-4+,9-5-
InChIKeyBNEQIXIUXHTFGS-HXGSSHHBSA-N
MW265.23 g/mol
LogP2.92
Rot. Bonds7

About (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid

(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid (PubChem CID 166951328) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid
PubChem CID166951328
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid
SMILESC=N/C(=C\C=C(/C)OCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-8(4-5-9(15-2)10(16)17)18-7-3-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b8-4+,9-5-
InChIKeyBNEQIXIUXHTFGS-HXGSSHHBSA-N
XLogP2.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(6,6,6-trifluorohexyl) carbonate
CID 175170485
4,4,4-trifluorobutyl 4,4,4-trifluorobutanoate
CID 45075684
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
(4-bromo-4,4-difluorobutyl) acetate
CID 19915379
(5Z)-2-methyl-6-sulfanyl-5-(4,4,4-trifluorobutoxy)hepta-3,5-dien-3-ol
CID 174079736
2-amino-2-ethyl-5-(3,3,3-trifluoropropoxy)pentanoic acid
CID 106807151
3-(3,3,3-trifluoropropylsulfonyl)propyl acetate
CID 174660202
2-methyl-4-(3,3,3-trifluoropropoxy)but-2-enoic acid
CID 82956547
(E)-4-(4,4,4-trifluorobutoxy)but-2-enoic acid
CID 82786841
methyl (Z)-7,7,7-trifluoro-3-hydroxyhept-2-enoate
CID 134893910
(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid (CID 166951328) is (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid is C=N/C(=C\C=C(/C)OCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid?
The InChIKey is BNEQIXIUXHTFGS-HXGSSHHBSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-8(4-5-9(15-2)10(16)17)18-7-3-6-11(12,13)14/h4-5H,2-3,6-7H2,1H3,(H,16,17)/b8-4+,9-5-.
What are the key properties of (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid?
(2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid has a molecular weight of 265.23 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-(methylideneamino)-5-(4,4,4-trifluorobutoxy)hexa-2,4-dienoic acid is sourced from PubChem (CID 166951328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).