1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene

C14H13F3O — CID 134882536

IUPAC1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESC/C=C\COCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O/c1-2-3-10-18-11-4-5-12-6-8-13(9-7-12)14(15,16)17/h2-3,6-9H,10-11H2,1H3/b3-2-
InChIKeyXBXPVFHMETVODL-IHWYPQMZSA-N
MW254.25 g/mol
LogP3.65
Rot. Bonds3

About 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene

1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene (PubChem CID 134882536) has the molecular formula C14H13F3O and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
PubChem CID134882536
Molecular FormulaC14H13F3O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESC/C=C\COCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3O/c1-2-3-10-18-11-4-5-12-6-8-13(9-7-12)14(15,16)17/h2-3,6-9H,10-11H2,1H3/b3-2-
InChIKeyXBXPVFHMETVODL-IHWYPQMZSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 3-[4-(trifluoromethyl)phenyl]-, ethyl ester
CID 11507015
(3-Methoxy-1-propenyl)benzene
CID 5462920
Ethyl 3-[4-(trifluoromethyl)phenyl]prop-2-ynoate
CID 11368488
1-Methoxy-2-[4-(trifluoromethyl)phenyl]ethene
CID 21459450
Ethyl (2Z)-3-(4-(trifluoromethyl)phenyl)-2-propenoate
CID 134862459
(3-Ethoxy-3,3-difluoro-1-propenyl)benzene
CID 5387445
1-Fluoro-4-(3-prop-2-enoxyprop-1-ynyl)benzene
CID 86065255
p-Methoxypropenylbenzol
CID 27791
Benzene, 1-[3-(2-propenyloxy)-1-propynyl]-4-(trifluoromethyl)-
CID 11402200
4-[4-(Trifluoromethyl)phenyl]but-3-yn-2-ol
CID 11830797
[(E)-3-(trifluoromethoxy)prop-1-enyl]benzene
CID 21696255
methyl [(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] carbonate
CID 24874143

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene (CID 134882536) is 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene is C/C=C\COCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The InChIKey is XBXPVFHMETVODL-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H13F3O/c1-2-3-10-18-11-4-5-12-6-8-13(9-7-12)14(15,16)17/h2-3,6-9H,10-11H2,1H3/b3-2-.
What are the key properties of 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene has a molecular weight of 254.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-but-2-enoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134882536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).