(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane

C10H17FO — CID 154714586

IUPAC(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC[C@H](C(C)(C)F)CC1O2
InChIInChI=1S/C10H17FO/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h7-8H,4-6H2,1-3H3/t7-,8?,10?/m0/s1
InChIKeyTZSFXVZCIDRSQP-JEUQWKINSA-N
MW172.24 g/mol
LogP2.69
Rot. Bonds1

About (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane

(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 154714586) has the molecular formula C10H17FO and a molecular weight of 172.24 g/mol. Its IUPAC name is (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID154714586
Molecular FormulaC10H17FO
Molecular Weight172.24 g/mol
Exact Mass172.13
IUPAC Name(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC12CC[C@H](C(C)(C)F)CC1O2
InChIInChI=1S/C10H17FO/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h7-8H,4-6H2,1-3H3/t7-,8?,10?/m0/s1
InChIKeyTZSFXVZCIDRSQP-JEUQWKINSA-N
XLogP2.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 154714586) is (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane is CC12CC[C@H](C(C)(C)F)CC1O2.
What is the InChIKey of (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is TZSFXVZCIDRSQP-JEUQWKINSA-N. The full InChI is InChI=1S/C10H17FO/c1-9(2,11)7-4-5-10(3)8(6-7)12-10/h7-8H,4-6H2,1-3H3/t7-,8?,10?/m0/s1.
What are the key properties of (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
(4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 172.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 154714586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).