1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene

C17H20F4O — CID 142701801

IUPAC1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(C[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C17H20F4O/c1-8(2)6-10-11(17(10,3)4)7-9-12(18)14(20)16(22-5)15(21)13(9)19/h6,10-11H,7H2,1-5H3/t10-,11-/m1/s1
InChIKeyUMSKYILYCNHMTP-GHMZBOCLSA-N
MW316.34 g/mol
LogP5.03
Rot. Bonds4

About 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene

1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene (PubChem CID 142701801) has the molecular formula C17H20F4O and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
PubChem CID142701801
Molecular FormulaC17H20F4O
Molecular Weight316.34 g/mol
Exact Mass316.15
IUPAC Name1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene
SMILESCOc1c(F)c(F)c(C[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C17H20F4O/c1-8(2)6-10-11(17(10,3)4)7-9-12(18)14(20)16(22-5)15(21)13(9)19/h6,10-11H,7H2,1-5H3/t10-,11-/m1/s1
InChIKeyUMSKYILYCNHMTP-GHMZBOCLSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The IUPAC name of 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene (CID 142701801) is 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene.
What is the SMILES notation for 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The canonical SMILES for 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene is COc1c(F)c(F)c(C[C@@H]2[C@@H](C=C(C)C)C2(C)C)c(F)c1F.
What is the InChIKey of 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
The InChIKey is UMSKYILYCNHMTP-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H20F4O/c1-8(2)6-10-11(17(10,3)4)7-9-12(18)14(20)16(22-5)15(21)13(9)19/h6,10-11H,7H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene?
1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene has a molecular weight of 316.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzene is sourced from PubChem (CID 142701801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).