2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene

C10H7F3O — CID 138985776

IUPAC2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
SMILESC#Cc1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C10H7F3O/c1-3-7-6-8(10(11,12)13)4-5-9(7)14-2/h1,4-6H,2H3
InChIKeyHTHAKUXTQPWHGV-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.70
Rot. Bonds1

About 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene

2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene (PubChem CID 138985776) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
PubChem CID138985776
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
SMILESC#Cc1cc(C(F)(F)F)ccc1OC
InChIInChI=1S/C10H7F3O/c1-3-7-6-8(10(11,12)13)4-5-9(7)14-2/h1,4-6H,2H3
InChIKeyHTHAKUXTQPWHGV-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 157049200
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
2-methoxy-4-(trifluoromethyl)benzonitrile
CID 19001376
2-ethynyl-1-methoxy-4-[4-(trifluoromethoxy)phenyl]benzene
CID 166436384
2-methoxy-N-methyl-5-(trifluoromethyl)aniline
CID 21307264
2,2,2-trifluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanol
CID 83949728
methyl 2-[2-ethynyl-5-(trifluoromethyl)phenyl]acetate
CID 86712711
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021
4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
CID 11643656
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
CID 53399143

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene (CID 138985776) is 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene is C#Cc1cc(C(F)(F)F)ccc1OC.
What is the InChIKey of 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene?
The InChIKey is HTHAKUXTQPWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O/c1-3-7-6-8(10(11,12)13)4-5-9(7)14-2/h1,4-6H,2H3.
What are the key properties of 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene?
2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene has a molecular weight of 200.16 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 138985776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).