(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran

C10H13F3O — CID 137417309

IUPAC(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=C[C@H]2CC(C(F)(F)F)CCC2O1
InChIInChI=1S/C10H13F3O/c1-6-4-7-5-8(10(11,12)13)2-3-9(7)14-6/h4,7-9H,2-3,5H2,1H3/t7-,8?,9?/m0/s1
InChIKeyMTSBSWNQYPOTSG-UEJVZZJDSA-N
MW206.21 g/mol
LogP3.27
Rot. Bonds

About (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran

(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran (PubChem CID 137417309) has the molecular formula C10H13F3O and a molecular weight of 206.21 g/mol. Its IUPAC name is (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran.

Molecular Properties

Compound Name(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran
PubChem CID137417309
Molecular FormulaC10H13F3O
Molecular Weight206.21 g/mol
Exact Mass206.09
IUPAC Name(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran
SMILESCC1=C[C@H]2CC(C(F)(F)F)CCC2O1
InChIInChI=1S/C10H13F3O/c1-6-4-7-5-8(10(11,12)13)2-3-9(7)14-6/h4,7-9H,2-3,5H2,1H3/t7-,8?,9?/m0/s1
InChIKeyMTSBSWNQYPOTSG-UEJVZZJDSA-N
XLogP3.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 118441347
2-methyl-4-methylidene-5,6,7,7a-tetrahydro-3aH-1-benzofuran
CID 123294094
2-Ethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 123781069
2,5-Dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 140424184
7-Ethyl-2-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 140466618
2-Butyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran
CID 44228635

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The IUPAC name of (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran (CID 137417309) is (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran.
What is the SMILES notation for (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The canonical SMILES for (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran is CC1=C[C@H]2CC(C(F)(F)F)CCC2O1.
What is the InChIKey of (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
The InChIKey is MTSBSWNQYPOTSG-UEJVZZJDSA-N. The full InChI is InChI=1S/C10H13F3O/c1-6-4-7-5-8(10(11,12)13)2-3-9(7)14-6/h4,7-9H,2-3,5H2,1H3/t7-,8?,9?/m0/s1.
What are the key properties of (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran?
(3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran has a molecular weight of 206.21 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-methyl-5-(trifluoromethyl)-3a,4,5,6,7,7a-hexahydro-1-benzofuran is sourced from PubChem (CID 137417309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).