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

C13H13F3 — CID 11736275

IUPAC1-hex-1-ynyl-4-(trifluoromethyl)benzene
SMILESCCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14,15)16/h7-10H,2-4H2,1H3
InChIKeyVBPGCSNJOYMAHP-UHFFFAOYSA-N
MW226.24 g/mol
LogP4.25
Rot. Bonds2

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

1-hex-1-ynyl-4-(trifluoromethyl)benzene (PubChem CID 11736275) has the molecular formula C13H13F3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 1-hex-1-ynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-hex-1-ynyl-4-(trifluoromethyl)benzene
PubChem CID11736275
Molecular FormulaC13H13F3
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name1-hex-1-ynyl-4-(trifluoromethyl)benzene
SMILESCCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14,15)16/h7-10H,2-4H2,1H3
InChIKeyVBPGCSNJOYMAHP-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
CID 170548876
5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 19386370
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
4-hex-1-ynylaniline
CID 11845914
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
(NZ)-N-[1-[4-(trifluoromethyl)phenyl]hept-2-ynylidene]hydroxylamine
CID 118955033
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-hex-1-ynyl-4-(trifluoromethyl)benzene (CID 11736275) is 1-hex-1-ynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-hex-1-ynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-hex-1-ynyl-4-(trifluoromethyl)benzene is CCCCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-hex-1-ynyl-4-(trifluoromethyl)benzene?
The InChIKey is VBPGCSNJOYMAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14,15)16/h7-10H,2-4H2,1H3.
What are the key properties of 1-hex-1-ynyl-4-(trifluoromethyl)benzene?
1-hex-1-ynyl-4-(trifluoromethyl)benzene has a molecular weight of 226.24 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 11736275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).