3-[3-(difluoromethoxy)phenyl]butanethial

C11H12F2OS — CID 162599895

IUPAC3-[3-(difluoromethoxy)phenyl]butanethial
SMILESCC(CC=S)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H12F2OS/c1-8(5-6-15)9-3-2-4-10(7-9)14-11(12)13/h2-4,6-8,11H,5H2,1H3
InChIKeyBZXSXWCRNMLCLL-UHFFFAOYSA-N
MW230.28 g/mol
LogP3.78
Rot. Bonds5

About 3-[3-(difluoromethoxy)phenyl]butanethial

3-[3-(difluoromethoxy)phenyl]butanethial (PubChem CID 162599895) has the molecular formula C11H12F2OS and a molecular weight of 230.28 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]butanethial.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]butanethial
PubChem CID162599895
Molecular FormulaC11H12F2OS
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Name3-[3-(difluoromethoxy)phenyl]butanethial
SMILESCC(CC=S)c1cccc(OC(F)F)c1
InChIInChI=1S/C11H12F2OS/c1-8(5-6-15)9-3-2-4-10(7-9)14-11(12)13/h2-4,6-8,11H,5H2,1H3
InChIKeyBZXSXWCRNMLCLL-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(difluoromethoxy)phenyl]propan-1-ol
CID 115787675
(1R)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171248398
(1S)-1-[3-(difluoromethoxy)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171241676
(1R)-1-[3-(difluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171206124
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
N-[1-[3-(difluoromethoxy)phenyl]ethyl]prop-2-en-1-amine
CID 43200528
1-[3-(difluoromethoxy)phenyl]-N-methylpropan-1-amine
CID 114979665
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
2-[1-[3-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65057290
1-[3-(difluoromethoxy)phenyl]-2-methoxyethanamine
CID 112684585
1-[1-[3-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499288
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-en-2-amine
CID 115727882

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]butanethial?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]butanethial (CID 162599895) is 3-[3-(difluoromethoxy)phenyl]butanethial.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]butanethial?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]butanethial is CC(CC=S)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]butanethial?
The InChIKey is BZXSXWCRNMLCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2OS/c1-8(5-6-15)9-3-2-4-10(7-9)14-11(12)13/h2-4,6-8,11H,5H2,1H3.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]butanethial?
3-[3-(difluoromethoxy)phenyl]butanethial has a molecular weight of 230.28 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]butanethial is sourced from PubChem (CID 162599895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).