6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

C23H31F4NO4 — CID 66713274

IUPAC6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESOCC1(C(O)CNCCCC(F)(F)CCOCC(F)(F)c2ccccc2)C=CC=CC1O
InChIInChI=1S/C23H31F4NO4/c24-22(25,12-14-32-17-23(26,27)18-7-2-1-3-8-18)11-6-13-28-15-20(31)21(16-29)10-5-4-9-19(21)30/h1-5,7-10,19-20,28-31H,6,11-17H2
InChIKeyJTMURYAQSLVXIS-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.02
Rot. Bonds14

About 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 66713274) has the molecular formula C23H31F4NO4 and a molecular weight of 461.50 g/mol. Its IUPAC name is 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
PubChem CID66713274
Molecular FormulaC23H31F4NO4
Molecular Weight461.50 g/mol
Exact Mass461.22
IUPAC Name6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESOCC1(C(O)CNCCCC(F)(F)CCOCC(F)(F)c2ccccc2)C=CC=CC1O
InChIInChI=1S/C23H31F4NO4/c24-22(25,12-14-32-17-23(26,27)18-7-2-1-3-8-18)11-6-13-28-15-20(31)21(16-29)10-5-4-9-19(21)30/h1-5,7-10,19-20,28-31H,6,11-17H2
InChIKeyJTMURYAQSLVXIS-UHFFFAOYSA-N
XLogP3.02
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 175912395
6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexanal
CID 86658314
2-(2,2-difluoro-2-phenylethoxy)ethanamine
CID 116789855
2-(2,2-difluoro-2-phenylethoxy)acetic acid
CID 61328007
2-(3,3-difluoro-5-phenylmethoxypentoxy)ethanol
CID 138693605
3-[(2,2-difluoro-2-phenylethyl)amino]propane-1,2-diol
CID 116789164
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
1-[3-[3-(trifluoromethyl)phenoxy]propylamino]propan-2-ol
CID 2977000
methyl 2-amino-2-phenyl-3-(3,3,3-trifluoropropoxy)propanoate
CID 82958729
[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
CID 140849960

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (CID 66713274) is 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is OCC1(C(O)CNCCCC(F)(F)CCOCC(F)(F)c2ccccc2)C=CC=CC1O.
What is the InChIKey of 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is JTMURYAQSLVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4NO4/c24-22(25,12-14-32-17-23(26,27)18-7-2-1-3-8-18)11-6-13-28-15-20(31)21(16-29)10-5-4-9-19(21)30/h1-5,7-10,19-20,28-31H,6,11-17H2.
What are the key properties of 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 461.50 g/mol, XLogP of 3.02, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 66713274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).