4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene

C10H14F2 — CID 123433916

IUPAC4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene
SMILESC=CC(=C(F)C(F)=CC)C(C)C
InChIInChI=1S/C10H14F2/c1-5-8(7(3)4)10(12)9(11)6-2/h5-7H,1H2,2-4H3
InChIKeyIYEPTKWCLOVQAT-UHFFFAOYSA-N
MW172.22 g/mol
LogP3.93
Rot. Bonds3

About 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene

4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene (PubChem CID 123433916) has the molecular formula C10H14F2 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene
PubChem CID123433916
Molecular FormulaC10H14F2
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene
SMILESC=CC(=C(F)C(F)=CC)C(C)C
InChIInChI=1S/C10H14F2/c1-5-8(7(3)4)10(12)9(11)6-2/h5-7H,1H2,2-4H3
InChIKeyIYEPTKWCLOVQAT-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3,4-di(propan-2-yl)hexa-1,3,5-triene
CID 145336445
(3Z)-3-ethenyl-4-fluoro-5-methylhexa-3,5-dien-2-ol
CID 143420580
N-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]ethanimine
CID 126593521
(3Z,5E)-2,5-difluoro-4-propan-2-ylhepta-1,3,5-triene
CID 149203613
(3Z,5Z)-3,5-dimethyl-4-propan-2-ylhepta-1,3,5-triene
CID 143832543
(3E,5Z)-2,4-difluoro-5-propan-2-ylhepta-1,3,5-triene
CID 89217781
(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
CID 145074832
(3Z,5Z)-3,4-dichloro-5-fluoro-6,7-dimethylocta-1,3,5-triene
CID 155708974
2,3-difluoro-5-methyl-4-methylidenehex-2-ene
CID 123737950
(3Z)-7,7,8,8-tetrafluoro-3,4-di(propan-2-yl)octa-1,3-diene
CID 177485167
(3E)-3-fluoro-2-methylpenta-1,3-diene
CID 13165650
(3E)-6-methyl-5-methylidene-3-propan-2-yl-N-prop-1-en-2-ylhepta-1,3-dien-4-amine
CID 144792182

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene?
The IUPAC name of 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene (CID 123433916) is 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene.
What is the SMILES notation for 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene?
The canonical SMILES for 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene is C=CC(=C(F)C(F)=CC)C(C)C.
What is the InChIKey of 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene?
The InChIKey is IYEPTKWCLOVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2/c1-5-8(7(3)4)10(12)9(11)6-2/h5-7H,1H2,2-4H3.
What are the key properties of 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene?
4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene has a molecular weight of 172.22 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 123433916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).