(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene

C9H12F2 — CID 145074832

IUPAC(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
SMILESC=C/C(F)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H12F2/c1-5-8(11)9(6(2)3)7(4)10/h5-6H,1,4H2,2-3H3/b9-8+
InChIKeyPBWQTSDKGJDXLK-CMDGGOBGSA-N
MW158.19 g/mol
LogP3.54
Rot. Bonds3

About (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene

(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene (PubChem CID 145074832) has the molecular formula C9H12F2 and a molecular weight of 158.19 g/mol. Its IUPAC name is (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
PubChem CID145074832
Molecular FormulaC9H12F2
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene
SMILESC=C/C(F)=C(\C(=C)F)C(C)C
InChIInChI=1S/C9H12F2/c1-5-8(11)9(6(2)3)7(4)10/h5-6H,1,4H2,2-3H3/b9-8+
InChIKeyPBWQTSDKGJDXLK-CMDGGOBGSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 53.54
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)-2,4-difluoro-3-(2-methylpropoxy)hexa-1,3,5-triene;ethane
CID 142553415
(3Z,5Z)-3,5-dimethyl-4-propan-2-ylhepta-1,3,5-triene
CID 143832543
2-fluoro-4-methylpent-1-en-3-one
CID 135183491
2-fluorobuta-1,3-diene
CID 551655
(3Z,5Z)-4-chloro-6-ethyl-3-fluoro-7-methyl-5-prop-1-en-2-ylocta-1,3,5-triene
CID 169127725
4-bromo-3-fluoro-7-methylocta-1,3,5-triene
CID 123787783
3-ethenyl-4-fluorohexa-1,3,5-triene
CID 143823986
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095
(3Z)-3,4-di(propan-2-yl)hexa-1,3,5-triene
CID 145336445
[(3Z)-4-fluorohexa-1,3,5-trien-3-yl]phosphane
CID 155693231
(3Z)-3-ethenyl-4-fluoro-5-methylhexa-3,5-dien-2-ol
CID 143420580
4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene
CID 123433916

Frequently Asked Questions

What is the IUPAC name of (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene?
The IUPAC name of (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene (CID 145074832) is (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene?
The canonical SMILES for (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene is C=C/C(F)=C(\C(=C)F)C(C)C.
What is the InChIKey of (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene?
The InChIKey is PBWQTSDKGJDXLK-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H12F2/c1-5-8(11)9(6(2)3)7(4)10/h5-6H,1,4H2,2-3H3/b9-8+.
What are the key properties of (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene?
(3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene has a molecular weight of 158.19 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2,4-difluoro-3-propan-2-ylhexa-1,3,5-triene is sourced from PubChem (CID 145074832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).