5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene

C9H9F3 — CID 172943537

IUPAC5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene
SMILESCC(=C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeyMAKANTJLNVPMNV-UHFFFAOYSA-N
MW174.16 g/mol
LogP3.38
Rot. Bonds

About 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene

5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene (PubChem CID 172943537) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene
PubChem CID172943537
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene
SMILESCC(=C1C=CC=CC1)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-5H,6H2,1H3
InChIKeyMAKANTJLNVPMNV-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(5E)-5-butan-2-ylidenecyclohexa-1,3-diene
CID 10978663
(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
CID 169488174
N-[(Z)-cyclohexa-2,4-dien-1-ylidene-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)methyl]-2,4,6-trimethylaniline
CID 135475255
2-[(1E)-1-cyclohexa-2,4-dien-1-ylideneethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174012224
(5E)-5-[(5Z)-2-methylhepta-1,5-dien-4-ylidene]cyclohexa-1,3-diene
CID 142883877
cyclohexadeca-2,4,6,8,10,12,14-heptaen-1-one
CID 123633481
cyclohexa-2,4-dien-1-one;octahydrate
CID 175148606
ethane;(5E)-5-[(Z)-2-methylbut-2-enylidene]cyclohexa-1,3-diene
CID 143292269
N-[(Z,3E)-1-cyclohepta-2,4,6-trien-1-yl-3-cyclohexa-2,4-dien-1-ylidenebut-1-enyl]methanimine;ethane;methanol
CID 143382097
(1E)-1-cyclohexa-2,4-dien-1-ylidene-N-methyl-2-methylidenebutan-1-amine
CID 142236702
N-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]ethanimine
CID 145442127
(Z,4E)-4-cyclohexa-2,4-dien-1-ylidene-N-methylbut-2-en-2-amine
CID 143168255

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene (CID 172943537) is 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene is CC(=C1C=CC=CC1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene?
The InChIKey is MAKANTJLNVPMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-5H,6H2,1H3.
What are the key properties of 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene?
5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene has a molecular weight of 174.16 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoropropan-2-ylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 172943537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).