6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

C25H37F2NO4 — CID 175912395

IUPAC6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESOCC1(C(O)CNCCCCCCOCCCC(F)(F)c2ccccc2)C=CC=CC1O
InChIInChI=1S/C25H37F2NO4/c26-25(27,21-11-4-3-5-12-21)15-10-18-32-17-9-2-1-8-16-28-19-23(31)24(20-29)14-7-6-13-22(24)30/h3-7,11-14,22-23,28-31H,1-2,8-10,15-20H2
InChIKeyYXPPEERSLZJQLP-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.55
Rot. Bonds16

About 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol

6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (PubChem CID 175912395) has the molecular formula C25H37F2NO4 and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
PubChem CID175912395
Molecular FormulaC25H37F2NO4
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
SMILESOCC1(C(O)CNCCCCCCOCCCC(F)(F)c2ccccc2)C=CC=CC1O
InChIInChI=1S/C25H37F2NO4/c26-25(27,21-11-4-3-5-12-21)15-10-18-32-17-9-2-1-8-16-28-19-23(31)24(20-29)14-7-6-13-22(24)30/h3-7,11-14,22-23,28-31H,1-2,8-10,15-20H2
InChIKeyYXPPEERSLZJQLP-UHFFFAOYSA-N
XLogP3.55
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[[6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexyl]amino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 66713274
[4-(6-bromohexoxy)-1,1-difluorobutyl]benzene
CID 67247739
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
6-bromo-N-(2,2-difluoro-2-phenylethyl)hexan-1-amine
CID 107844571
3-[(2,2-difluoro-2-phenylethyl)amino]propane-1,2-diol
CID 116789164
2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
5-[(1R)-2-[6-[2-(6,6-difluorocyclohexa-2,4-dien-1-yl)ethoxy]hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
CID 154386943
1-(3-ethylphenyl)-2-[6-(4-phenylbutoxy)hexylamino]ethanol
CID 144984988
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol (CID 175912395) is 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is OCC1(C(O)CNCCCCCCOCCCC(F)(F)c2ccccc2)C=CC=CC1O.
What is the InChIKey of 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
The InChIKey is YXPPEERSLZJQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2NO4/c26-25(27,21-11-4-3-5-12-21)15-10-18-32-17-9-2-1-8-16-28-19-23(31)24(20-29)14-7-6-13-22(24)30/h3-7,11-14,22-23,28-31H,1-2,8-10,15-20H2.
What are the key properties of 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol?
6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol has a molecular weight of 453.57 g/mol, XLogP of 3.55, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-(4,4-difluoro-4-phenylbutoxy)hexylamino]-1-hydroxyethyl]-6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175912395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).