1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene

C13H13F3O — CID 169282369

IUPAC1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene
SMILESC=CC(C)(C=C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-4-12(3,5-2)10-7-6-8-11(9-10)17-13(14,15)16/h4-9H,1-2H2,3H3
InChIKeyDPYVWKMOEPXXLN-UHFFFAOYSA-N
MW242.24 g/mol
LogP4.21
Rot. Bonds4

About 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene

1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene (PubChem CID 169282369) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene
PubChem CID169282369
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene
SMILESC=CC(C)(C=C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H13F3O/c1-4-12(3,5-2)10-7-6-8-11(9-10)17-13(14,15)16/h4-9H,1-2H2,3H3
InChIKeyDPYVWKMOEPXXLN-UHFFFAOYSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
3-[3-(trifluoromethoxy)phenyl]pentan-3-ol
CID 62917897
1-(4-fluorophenyl)-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 62916529
ethane;3-(trifluoromethoxy)phenol
CID 143201974
N-tert-butyl-3-methyl-3-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 81022570
2-methyl-2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514248
4-methoxy-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 55131912
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene (CID 169282369) is 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene is C=CC(C)(C=C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene?
The InChIKey is DPYVWKMOEPXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-4-12(3,5-2)10-7-6-8-11(9-10)17-13(14,15)16/h4-9H,1-2H2,3H3.
What are the key properties of 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene?
1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene has a molecular weight of 242.24 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpenta-1,4-dien-3-yl)-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 169282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).