1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene

C24H31F5 — CID 142606160

IUPAC1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene
SMILESCC(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22.C10H9F5/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-4(2)3-5-6(11)8(13)10(15)9(14)7(5)12/h6-9,11H,10H2,1-5H3;4H,3H2,1-2H3
InChIKeyIQZAKZRWFOCCPN-UHFFFAOYSA-N
MW414.50 g/mol
LogP7.76
Rot. Bonds4

About 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene

1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene (PubChem CID 142606160) has the molecular formula C24H31F5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene
PubChem CID142606160
Molecular FormulaC24H31F5
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene
SMILESCC(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H22.C10H9F5/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-4(2)3-5-6(11)8(13)10(15)9(14)7(5)12/h6-9,11H,10H2,1-5H3;4H,3H2,1-2H3
InChIKeyIQZAKZRWFOCCPN-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
1-(2-iodopropan-2-yl)-4-(2-methylpropyl)benzene
CID 143199593
1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1,1-difluoro-2-[4-(2-methylpropyl)phenyl]propan-2-ol
CID 80604999
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
N-methyl-2-[4-(2-methylpropyl)phenyl]propan-2-amine
CID 82283210
2,2-difluoro-2-[4-(2-methylpropyl)phenyl]acetaldehyde
CID 105465847
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
4-[2-[4-(2-methylpropyl)phenyl]propan-2-yl]pyridine
CID 154718340
2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851
1-(4-tert-butylphenyl)sulfonyl-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine
CID 19684674
N-ethyl-1,1,1-trifluoro-2-[4-(2-methylpropyl)phenyl]propan-2-amine
CID 66204154

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene?
The IUPAC name of 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene (CID 142606160) is 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene is CC(C)Cc1c(F)c(F)c(F)c(F)c1F.CC(C)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene?
The InChIKey is IQZAKZRWFOCCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C10H9F5/c1-11(2)10-12-6-8-13(9-7-12)14(3,4)5;1-4(2)3-5-6(11)8(13)10(15)9(14)7(5)12/h6-9,11H,10H2,1-5H3;4H,3H2,1-2H3.
What are the key properties of 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene?
1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene has a molecular weight of 414.50 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-methylpropyl)benzene;1,2,3,4,5-pentafluoro-6-(2-methylpropyl)benzene is sourced from PubChem (CID 142606160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).