1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene

C13H16ClF3 — CID 123659371

IUPAC1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(C)C1=C(Cl)CC(CCC)C=C1C(F)(F)F
InChIInChI=1S/C13H16ClF3/c1-4-5-9-6-10(13(15,16)17)12(8(2)3)11(14)7-9/h6,9H,2,4-5,7H2,1,3H3
InChIKeyDEVJXNIVHVMMLI-UHFFFAOYSA-N
MW264.72 g/mol
LogP5.36
Rot. Bonds3

About 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene

1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 123659371) has the molecular formula C13H16ClF3 and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID123659371
Molecular FormulaC13H16ClF3
Molecular Weight264.72 g/mol
Exact Mass264.09
IUPAC Name1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene
SMILESC=C(C)C1=C(Cl)CC(CCC)C=C1C(F)(F)F
InChIInChI=1S/C13H16ClF3/c1-4-5-9-6-10(13(15,16)17)12(8(2)3)11(14)7-9/h6,9H,2,4-5,7H2,1,3H3
InChIKeyDEVJXNIVHVMMLI-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.72
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene (CID 123659371) is 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene is C=C(C)C1=C(Cl)CC(CCC)C=C1C(F)(F)F.
What is the InChIKey of 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is DEVJXNIVHVMMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3/c1-4-5-9-6-10(13(15,16)17)12(8(2)3)11(14)7-9/h6,9H,2,4-5,7H2,1,3H3.
What are the key properties of 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene?
1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 264.72 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-prop-1-en-2-yl-5-propyl-3-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123659371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).