(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate

C17H24F2O2 — CID 23222847

IUPAC(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1
InChIInChI=1S/C17H24F2O2/c1-2-3-6-13-8-10-14(11-9-13)16(20)21-17(19)12-5-4-7-15(17)18/h4-5,7,12-15H,2-3,6,8-11H2,1H3
InChIKeySNWCZABHDJTHKH-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.66
Rot. Bonds5

About (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate

(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate (PubChem CID 23222847) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate
PubChem CID23222847
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1
InChIInChI=1S/C17H24F2O2/c1-2-3-6-13-8-10-14(11-9-13)16(20)21-17(19)12-5-4-7-15(17)18/h4-5,7,12-15H,2-3,6,8-11H2,1H3
InChIKeySNWCZABHDJTHKH-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate?
The IUPAC name of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate (CID 23222847) is (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OC2(F)C=CC=CC2F)CC1.
What is the InChIKey of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate?
The InChIKey is SNWCZABHDJTHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-2-3-6-13-8-10-14(11-9-13)16(20)21-17(19)12-5-4-7-15(17)18/h4-5,7,12-15H,2-3,6,8-11H2,1H3.
What are the key properties of (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate?
(1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-difluorocyclohexa-2,4-dien-1-yl) 4-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 23222847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).