1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene

C11H9F3 — CID 102334510

IUPAC1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESCc1ccccc1C#CCC(F)(F)F
InChIInChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3
InChIKeyHFXNOUOLXJVJKH-UHFFFAOYSA-N
MW198.19 g/mol
LogP3.30
Rot. Bonds

About 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene

1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene (PubChem CID 102334510) has the molecular formula C11H9F3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
PubChem CID102334510
Molecular FormulaC11H9F3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
SMILESCc1ccccc1C#CCC(F)(F)F
InChIInChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3
InChIKeyHFXNOUOLXJVJKH-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
1-(5-chloropent-1-ynyl)-2-methylbenzene
CID 112554310
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334519
1-methyl-2-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683493
1-[3-(2-methylphenyl)prop-2-ynyl]piperidine
CID 12056783
diethyl 2-[3-(2-methylphenyl)prop-2-ynyl]-2-prop-2-ynylpropanedioate
CID 135080070
4-bromo-2-methyl-1-[2-(2-methylphenyl)ethynyl]benzene
CID 139153461
methyl 5-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-4-ynoate
CID 45378628
2-methylbenzonitrile
CID 162098401
3-(2-methylphenyl)prop-2-ynoic acid
CID 12754024
6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 91393245

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The IUPAC name of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene (CID 102334510) is 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene.
What is the SMILES notation for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The canonical SMILES for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene is Cc1ccccc1C#CCC(F)(F)F.
What is the InChIKey of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
The InChIKey is HFXNOUOLXJVJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3/c1-9-5-2-3-6-10(9)7-4-8-11(12,13)14/h2-3,5-6H,8H2,1H3.
What are the key properties of 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene?
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene has a molecular weight of 198.19 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene is sourced from PubChem (CID 102334510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).