1-pent-1-ynyl-4-(trifluoromethyl)benzene

C12H11F3 — CID 68880068

IUPAC1-pent-1-ynyl-4-(trifluoromethyl)benzene
SMILESCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3/c1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h6-9H,2-3H2,1H3
InChIKeyBRHFBMWLKAYOMT-UHFFFAOYSA-N
MW212.21 g/mol
LogP3.86
Rot. Bonds1

About 1-pent-1-ynyl-4-(trifluoromethyl)benzene

1-pent-1-ynyl-4-(trifluoromethyl)benzene (PubChem CID 68880068) has the molecular formula C12H11F3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-pent-1-ynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-pent-1-ynyl-4-(trifluoromethyl)benzene
PubChem CID68880068
Molecular FormulaC12H11F3
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-pent-1-ynyl-4-(trifluoromethyl)benzene
SMILESCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3/c1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h6-9H,2-3H2,1H3
InChIKeyBRHFBMWLKAYOMT-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 53.86
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

1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 19386370
1-pent-4-en-1-ynyl-4-(trifluoromethyl)benzene
CID 166522966
1-[3-[(Z)-pent-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
CID 129241382
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane
CID 166443262
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631

Frequently Asked Questions

What is the IUPAC name of 1-pent-1-ynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-pent-1-ynyl-4-(trifluoromethyl)benzene (CID 68880068) is 1-pent-1-ynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-pent-1-ynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-pent-1-ynyl-4-(trifluoromethyl)benzene is CCCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-pent-1-ynyl-4-(trifluoromethyl)benzene?
The InChIKey is BRHFBMWLKAYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3/c1-2-3-4-5-10-6-8-11(9-7-10)12(13,14)15/h6-9H,2-3H2,1H3.
What are the key properties of 1-pent-1-ynyl-4-(trifluoromethyl)benzene?
1-pent-1-ynyl-4-(trifluoromethyl)benzene has a molecular weight of 212.21 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-1-ynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 68880068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).