(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene

C8H8F4O — CID 145431433

IUPAC(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C/C(OC(F)(F)F)=C(/F)C(=C)C
InChIInChI=1S/C8H8F4O/c1-4-6(7(9)5(2)3)13-8(10,11)12/h4H,1-2H2,3H3/b7-6-
InChIKeyPMVUTOGHPPVQNP-SREVYHEPSA-N
MW196.14 g/mol
LogP3.47
Rot. Bonds3

About (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene

(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene (PubChem CID 145431433) has the molecular formula C8H8F4O and a molecular weight of 196.14 g/mol. Its IUPAC name is (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
PubChem CID145431433
Molecular FormulaC8H8F4O
Molecular Weight196.14 g/mol
Exact Mass196.05
IUPAC Name(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene
SMILESC=C/C(OC(F)(F)F)=C(/F)C(=C)C
InChIInChI=1S/C8H8F4O/c1-4-6(7(9)5(2)3)13-8(10,11)12/h4H,1-2H2,3H3/b7-6-
InChIKeyPMVUTOGHPPVQNP-SREVYHEPSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(3E)-3-methyl-4-(trifluoromethoxy)penta-1,3-diene
CID 143902904
trifluoromethyl prop-2-enoate
CID 10197737
(3Z,5E)-2-fluoro-3-methyl-5-(trifluoromethoxy)hepta-1,3,5-triene
CID 135268108
ethane;(3E)-3-(trifluoromethoxy)hexa-1,3,5-triene
CID 157037906
2-buta-1,3-dien-2-yloxy-1,1,1-trifluoropropan-2-ol
CID 58205916
buta-1,3-diene;2,3-dimethylbuta-1,3-diene;2-methylbuta-1,3-diene
CID 163756056
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
CID 142042475
(3Z)-3-ethenyl-4-fluoro-5-methylhexa-3,5-dien-2-ol
CID 143420580
(3E)-3-fluoro-5-methoxy-2-(trifluoromethoxy)hexa-1,3,5-triene
CID 177209308
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
1,1,2-trifluoro-3-methylbuta-1,3-diene
CID 18520937

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene?
The IUPAC name of (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene (CID 145431433) is (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene is C=C/C(OC(F)(F)F)=C(/F)C(=C)C.
What is the InChIKey of (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene?
The InChIKey is PMVUTOGHPPVQNP-SREVYHEPSA-N. The full InChI is InChI=1S/C8H8F4O/c1-4-6(7(9)5(2)3)13-8(10,11)12/h4H,1-2H2,3H3/b7-6-.
What are the key properties of (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene?
(3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene has a molecular weight of 196.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-fluoro-2-methyl-4-(trifluoromethoxy)hexa-1,3,5-triene is sourced from PubChem (CID 145431433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).