1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene

C16H22F4O — CID 170603031

IUPAC1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
SMILESCCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F
InChIInChI=1S/C16H22F4O/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeyZQFANGMKCYUBTA-UHFFFAOYSA-N
MW306.34 g/mol
LogP5.15
Rot. Bonds8

About 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene

1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene (PubChem CID 170603031) has the molecular formula C16H22F4O and a molecular weight of 306.34 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
PubChem CID170603031
Molecular FormulaC16H22F4O
Molecular Weight306.34 g/mol
Exact Mass306.16
IUPAC Name1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene
SMILESCCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F
InChIInChI=1S/C16H22F4O/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3/h10H,4-9H2,1-3H3
InChIKeyZQFANGMKCYUBTA-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene (CID 170603031) is 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene is CCCOCc1c(F)c(F)c(CCCC(C)C)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
The InChIKey is ZQFANGMKCYUBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4O/c1-4-8-21-9-12-15(19)13(17)11(14(18)16(12)20)7-5-6-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene?
1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene has a molecular weight of 306.34 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(4-methylpentyl)-6-(propoxymethyl)benzene is sourced from PubChem (CID 170603031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).