1-prop-1-ynyl-3-(trifluoromethoxy)benzene

C10H7F3O — CID 118288273

IUPAC1-prop-1-ynyl-3-(trifluoromethoxy)benzene
SMILESCC#Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H7F3O/c1-2-4-8-5-3-6-9(7-8)14-10(11,12)13/h3,5-7H,1H3
InChIKeyBJSOBTYMPPTONP-UHFFFAOYSA-N
MW200.16 g/mol
LogP2.96
Rot. Bonds1

About 1-prop-1-ynyl-3-(trifluoromethoxy)benzene

1-prop-1-ynyl-3-(trifluoromethoxy)benzene (PubChem CID 118288273) has the molecular formula C10H7F3O and a molecular weight of 200.16 g/mol. Its IUPAC name is 1-prop-1-ynyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-prop-1-ynyl-3-(trifluoromethoxy)benzene
PubChem CID118288273
Molecular FormulaC10H7F3O
Molecular Weight200.16 g/mol
Exact Mass200.04
IUPAC Name1-prop-1-ynyl-3-(trifluoromethoxy)benzene
SMILESCC#Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H7F3O/c1-2-4-8-5-3-6-9(7-8)14-10(11,12)13/h3,5-7H,1H3
InChIKeyBJSOBTYMPPTONP-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
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

4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
CID 114418792
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
ethane;3-(trifluoromethoxy)phenol
CID 143201974
N-[[3-(trifluoromethoxy)phenyl]methyl]but-2-yn-1-amine
CID 103868570
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
bis[3-(trifluoromethoxy)phenyl]iodanium
CID 175669102
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104677
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735

Frequently Asked Questions

What is the IUPAC name of 1-prop-1-ynyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-prop-1-ynyl-3-(trifluoromethoxy)benzene (CID 118288273) is 1-prop-1-ynyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-prop-1-ynyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-prop-1-ynyl-3-(trifluoromethoxy)benzene is CC#Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-prop-1-ynyl-3-(trifluoromethoxy)benzene?
The InChIKey is BJSOBTYMPPTONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O/c1-2-4-8-5-3-6-9(7-8)14-10(11,12)13/h3,5-7H,1H3.
What are the key properties of 1-prop-1-ynyl-3-(trifluoromethoxy)benzene?
1-prop-1-ynyl-3-(trifluoromethoxy)benzene has a molecular weight of 200.16 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-1-ynyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 118288273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).