1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene

C10H12F2 — CID 163502254

IUPAC1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene
SMILESC/C=C(\C)C1=CC(F)=CCC1F
InChIInChI=1S/C10H12F2/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-4,6,10H,5H2,1-2H3/b7-3+
InChIKeyCVTPFWRWKHKYND-XVNBXDOJSA-N
MW170.20 g/mol
LogP3.47
Rot. Bonds1

About 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene

1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene (PubChem CID 163502254) has the molecular formula C10H12F2 and a molecular weight of 170.20 g/mol. Its IUPAC name is 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene
PubChem CID163502254
Molecular FormulaC10H12F2
Molecular Weight170.20 g/mol
Exact Mass170.09
IUPAC Name1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene
SMILESC/C=C(\C)C1=CC(F)=CCC1F
InChIInChI=1S/C10H12F2/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-4,6,10H,5H2,1-2H3/b7-3+
InChIKeyCVTPFWRWKHKYND-XVNBXDOJSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene (CID 163502254) is 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene is C/C=C(\C)C1=CC(F)=CCC1F.
What is the InChIKey of 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene?
The InChIKey is CVTPFWRWKHKYND-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H12F2/c1-3-7(2)9-6-8(11)4-5-10(9)12/h3-4,6,10H,5H2,1-2H3/b7-3+.
What are the key properties of 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene?
1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene has a molecular weight of 170.20 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-en-2-yl]-3,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 163502254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).