1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol

C12H13F5O3 — CID 64564930

IUPAC1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
SMILESCOc1ccc(C(O)CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C12H13F5O3/c1-19-9-3-2-7(6-10(9)20-11(13)14)8(18)4-5-12(15,16)17/h2-3,6,8,11,18H,4-5H2,1H3
InChIKeyQYZFZGCNMCNLSA-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.67
Rot. Bonds6

About 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol

1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol (PubChem CID 64564930) has the molecular formula C12H13F5O3 and a molecular weight of 300.22 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
PubChem CID64564930
Molecular FormulaC12H13F5O3
Molecular Weight300.22 g/mol
Exact Mass300.08
IUPAC Name1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol
SMILESCOc1ccc(C(O)CCC(F)(F)F)cc1OC(F)F
InChIInChI=1S/C12H13F5O3/c1-19-9-3-2-7(6-10(9)20-11(13)14)8(18)4-5-12(15,16)17/h2-3,6,8,11,18H,4-5H2,1H3
InChIKeyQYZFZGCNMCNLSA-UHFFFAOYSA-N
XLogP3.67
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethoxy)-4-methoxyphenyl]hex-4-yn-1-ol
CID 104809372
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-propan-2-yloxyethanol
CID 79567663
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2,2-difluoroethanol
CID 80605336
1-(3-bromo-4-methoxyphenyl)-5,5,5-trifluoropentan-1-ol
CID 115515338
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-[4-(difluoromethoxy)phenyl]-4,4,4-trifluorobutan-1-ol
CID 64568016
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
2-[[3-(difluoromethoxy)-4-methoxyphenyl]-hydroxymethyl]butanoic acid
CID 62399237
(2S)-2-amino-2-[3-(difluoromethoxy)-4-methoxyphenyl]ethanol
CID 66514880
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
1-[3-(difluoromethoxy)-4-methoxyphenyl]-2-(1-methylpyrazol-3-yl)ethanol
CID 82868688

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol?
The IUPAC name of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol (CID 64564930) is 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol is COc1ccc(C(O)CCC(F)(F)F)cc1OC(F)F.
What is the InChIKey of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol?
The InChIKey is QYZFZGCNMCNLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O3/c1-19-9-3-2-7(6-10(9)20-11(13)14)8(18)4-5-12(15,16)17/h2-3,6,8,11,18H,4-5H2,1H3.
What are the key properties of 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol?
1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol has a molecular weight of 300.22 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-4-methoxyphenyl]-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 64564930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).