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

C10H17FO — CID 155728994

IUPAC4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(CF)C1CCC2(C)OC2C1
InChIInChI=1S/C10H17FO/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9H,3-6H2,1-2H3
InChIKeyQKNGCSGSUXXEDE-UHFFFAOYSA-N
MW172.24 g/mol
LogP2.55
Rot. Bonds2

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

4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 155728994) has the molecular formula C10H17FO and a molecular weight of 172.24 g/mol. Its IUPAC name is 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID155728994
Molecular FormulaC10H17FO
Molecular Weight172.24 g/mol
Exact Mass172.13
IUPAC Name4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCC(CF)C1CCC2(C)OC2C1
InChIInChI=1S/C10H17FO/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9H,3-6H2,1-2H3
InChIKeyQKNGCSGSUXXEDE-UHFFFAOYSA-N
XLogP2.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 52.55
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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Related Compounds

4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
(1S,4S,6R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 91751113
(5R)-2-methylidene-5-propan-2-ylcyclohexan-1-ol;(4R)-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane
CID 157385514
(4R)-4-(2-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 134946576
diethoxy-[3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)butyl]silane;trimethoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 173326258
(1R,4R,6S)-4-tert-butyl-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 165344211
4-[dibromo-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720798
N,N-diethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propanamide
CID 59720788
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639
(1R,5S)-1,4,4-trimethyl-3,8-dioxabicyclo[3.2.1]octan-2-ol
CID 130809034
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143260690
6-methyl-N-[1-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]ethylsulfanyl]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059523

Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 155728994) is 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane is CC(CF)C1CCC2(C)OC2C1.
What is the InChIKey of 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is QKNGCSGSUXXEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO/c1-7(6-11)8-3-4-10(2)9(5-8)12-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 172.24 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 155728994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).