(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol

C10H9ClF6O2 — CID 166646988

IUPAC(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol
SMILESC=C(/C=C(\C=C(/C)Cl)OC(F)(F)F)C(O)C(F)(F)F
InChIInChI=1S/C10H9ClF6O2/c1-5(8(18)9(12,13)14)3-7(4-6(2)11)19-10(15,16)17/h3-4,8,18H,1H2,2H3/b6-4+,7-3+
InChIKeyQNKXTZNZGQVSSW-DVFLZCIWSA-N
MW310.62 g/mol
LogP4.03
Rot. Bonds4

About (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol

(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol (PubChem CID 166646988) has the molecular formula C10H9ClF6O2 and a molecular weight of 310.62 g/mol. Its IUPAC name is (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol.

Molecular Properties

Compound Name(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol
PubChem CID166646988
Molecular FormulaC10H9ClF6O2
Molecular Weight310.62 g/mol
Exact Mass310.02
IUPAC Name(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol
SMILESC=C(/C=C(\C=C(/C)Cl)OC(F)(F)F)C(O)C(F)(F)F
InChIInChI=1S/C10H9ClF6O2/c1-5(8(18)9(12,13)14)3-7(4-6(2)11)19-10(15,16)17/h3-4,8,18H,1H2,2H3/b6-4+,7-3+
InChIKeyQNKXTZNZGQVSSW-DVFLZCIWSA-N
XLogP4.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-(difluoromethyl)-2-fluoro-6-[(3E)-4-fluoropenta-1,3-dien-2-yl]oxy-4-methylidenehept-5-en-3-ol
CID 122544412
(2,7-Difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol
CID 139420941
(4Z,6E)-1,1,1-trifluoro-3-methylidene-7-prop-2-enoxyocta-4,6-dien-2-ol
CID 167181091
(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol
CID 170748515
[3,5-difluoro-4-[(2E,4Z)-6-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxycyclohexa-1,5-dien-1-yl]methanol
CID 162576017
(E,2Z)-2-ethylidene-3-(trifluoromethoxy)pent-3-en-1-ol
CID 162587615

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol?
The IUPAC name of (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol (CID 166646988) is (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol.
What is the SMILES notation for (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol?
The canonical SMILES for (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol is C=C(/C=C(\C=C(/C)Cl)OC(F)(F)F)C(O)C(F)(F)F.
What is the InChIKey of (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol?
The InChIKey is QNKXTZNZGQVSSW-DVFLZCIWSA-N. The full InChI is InChI=1S/C10H9ClF6O2/c1-5(8(18)9(12,13)14)3-7(4-6(2)11)19-10(15,16)17/h3-4,8,18H,1H2,2H3/b6-4+,7-3+.
What are the key properties of (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol?
(4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol has a molecular weight of 310.62 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-chloro-1,1,1-trifluoro-3-methylidene-5-(trifluoromethoxy)octa-4,6-dien-2-ol is sourced from PubChem (CID 166646988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).