(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene

C14H14F4 — CID 169282467

IUPAC(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene
SMILESC[C@]1(c2c(F)c(F)cc(F)c2F)C=CCCCC1
InChIInChI=1S/C14H14F4/c1-14(6-4-2-3-5-7-14)11-12(17)9(15)8-10(16)13(11)18/h4,6,8H,2-3,5,7H2,1H3/t14-/m0/s1
InChIKeyUYNOKXVHTNWZFB-AWEZNQCLSA-N
MW258.26 g/mol
LogP4.63
Rot. Bonds1

About (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene

(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene (PubChem CID 169282467) has the molecular formula C14H14F4 and a molecular weight of 258.26 g/mol. Its IUPAC name is (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene.

Molecular Properties

Compound Name(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene
PubChem CID169282467
Molecular FormulaC14H14F4
Molecular Weight258.26 g/mol
Exact Mass258.10
IUPAC Name(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene
SMILESC[C@]1(c2c(F)c(F)cc(F)c2F)C=CCCCC1
InChIInChI=1S/C14H14F4/c1-14(6-4-2-3-5-7-14)11-12(17)9(15)8-10(16)13(11)18/h4,6,8H,2-3,5,7H2,1H3/t14-/m0/s1
InChIKeyUYNOKXVHTNWZFB-AWEZNQCLSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene?
The IUPAC name of (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene (CID 169282467) is (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene.
What is the SMILES notation for (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene?
The canonical SMILES for (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene is C[C@]1(c2c(F)c(F)cc(F)c2F)C=CCCCC1.
What is the InChIKey of (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene?
The InChIKey is UYNOKXVHTNWZFB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14F4/c1-14(6-4-2-3-5-7-14)11-12(17)9(15)8-10(16)13(11)18/h4,6,8H,2-3,5,7H2,1H3/t14-/m0/s1.
What are the key properties of (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene?
(3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene has a molecular weight of 258.26 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(2,3,5,6-tetrafluorophenyl)cycloheptene is sourced from PubChem (CID 169282467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).