1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene

C21H27F — CID 129212648

IUPAC1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene
SMILESCCC(C)c1ccc(CC(C)(C)Cc2ccccc2F)cc1
InChIInChI=1S/C21H27F/c1-5-16(2)18-12-10-17(11-13-18)14-21(3,4)15-19-8-6-7-9-20(19)22/h6-13,16H,5,14-15H2,1-4H3
InChIKeyDNIKKAQHUTUGEI-UHFFFAOYSA-N
MW298.44 g/mol
LogP6.15
Rot. Bonds6

About 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene

1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene (PubChem CID 129212648) has the molecular formula C21H27F and a molecular weight of 298.44 g/mol. Its IUPAC name is 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene
PubChem CID129212648
Molecular FormulaC21H27F
Molecular Weight298.44 g/mol
Exact Mass298.21
IUPAC Name1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene
SMILESCCC(C)c1ccc(CC(C)(C)Cc2ccccc2F)cc1
InChIInChI=1S/C21H27F/c1-5-16(2)18-12-10-17(11-13-18)14-21(3,4)15-19-8-6-7-9-20(19)22/h6-13,16H,5,14-15H2,1-4H3
InChIKeyDNIKKAQHUTUGEI-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.44
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(4-butan-2-ylphenyl)-2-(2-fluorophenyl)ethanol
CID 63425921
1-(4-butan-2-ylphenyl)-2-methylpropan-2-amine
CID 82126382
1-(4-butan-2-ylphenyl)-2-methylpropan-2-ol
CID 82126479
3-(2-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 62739574
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 2668849
3-ethyl-1-(2-fluorophenyl)-2-methylpentan-2-ol
CID 114832904
3-(2-fluorophenyl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62723351
3-(2-fluorophenyl)-N,2,2-trimethylpropan-1-amine
CID 62724113
1-butan-2-yl-4-fluorobenzene
CID 11829648
N-[4-[(2S)-butan-2-yl]phenyl]-2-fluorobenzenesulfonamide
CID 2697045
1-fluoro-2-[2-(4-fluorophenyl)butyl]benzene
CID 174779552
1-(2-fluorophenyl)-2-methylpropan-2-amine;hydrochloride
CID 70701058

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene?
The IUPAC name of 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene (CID 129212648) is 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene?
The canonical SMILES for 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene is CCC(C)c1ccc(CC(C)(C)Cc2ccccc2F)cc1.
What is the InChIKey of 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene?
The InChIKey is DNIKKAQHUTUGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F/c1-5-16(2)18-12-10-17(11-13-18)14-21(3,4)15-19-8-6-7-9-20(19)22/h6-13,16H,5,14-15H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene?
1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene has a molecular weight of 298.44 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[3-(2-fluorophenyl)-2,2-dimethylpropyl]benzene is sourced from PubChem (CID 129212648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).