(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene

C12H17FO — CID 130224965

IUPAC(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CC(F)=C[C@@H](C)C(OC(C)C)=C1
InChIInChI=1S/C12H17FO/c1-8(2)14-12-6-9(3)5-11(13)7-10(12)4/h5-8,10H,1-4H3/t10-/m1/s1
InChIKeyBBKJHNLNILLHPS-SNVBAGLBSA-N
MW196.26 g/mol
LogP3.74
Rot. Bonds2

About (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene

(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 130224965) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID130224965
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CC(F)=C[C@@H](C)C(OC(C)C)=C1
InChIInChI=1S/C12H17FO/c1-8(2)14-12-6-9(3)5-11(13)7-10(12)4/h5-8,10H,1-4H3/t10-/m1/s1
InChIKeyBBKJHNLNILLHPS-SNVBAGLBSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene (CID 130224965) is (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene is CC1=CC(F)=C[C@@H](C)C(OC(C)C)=C1.
What is the InChIKey of (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is BBKJHNLNILLHPS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17FO/c1-8(2)14-12-6-9(3)5-11(13)7-10(12)4/h5-8,10H,1-4H3/t10-/m1/s1.
What are the key properties of (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
(7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-fluoro-3,7-dimethyl-1-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 130224965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).