1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C13H15F3O — CID 162347252

IUPAC1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1ccccc1OCCCC)C(F)(F)F
InChIInChI=1S/C13H15F3O/c1-3-4-9-17-12-8-6-5-7-11(12)10(2)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKeyOUQWNFKVANVUAZ-UHFFFAOYSA-N
MW244.26 g/mol
LogP4.44
Rot. Bonds5

About 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene

1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 162347252) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID162347252
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1ccccc1OCCCC)C(F)(F)F
InChIInChI=1S/C13H15F3O/c1-3-4-9-17-12-8-6-5-7-11(12)10(2)13(14,15)16/h5-8H,2-4,9H2,1H3
InChIKeyOUQWNFKVANVUAZ-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-(2-hexoxyphenyl)ethanone
CID 83952477
2-butoxybenzoic acid;carbonic acid
CID 137455653
zinc bis(2-butoxybenzoate)
CID 67242742
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
1-(2-but-3-enoxyphenyl)ethenyl-tributylstannane
CID 71653860
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
hexyl 2-butoxybenzoate
CID 70562326
1-[2-(2-methoxyethoxy)phenyl]pentan-1-one
CID 104659358
1-[2-[2-(2-butoxyethoxy)ethoxy]phenyl]ethanone
CID 43793701
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 162347252) is 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1ccccc1OCCCC)C(F)(F)F.
What is the InChIKey of 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is OUQWNFKVANVUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O/c1-3-4-9-17-12-8-6-5-7-11(12)10(2)13(14,15)16/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 244.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 162347252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).