2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide

C22H30F2N2O2 — CID 123388163

IUPAC2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide
SMILESCCC(F)(F)C1=CC=CC(C(C)(O)/C(N)=N/CCCOCc2ccccc2)C1
InChIInChI=1S/C22H30F2N2O2/c1-3-22(23,24)19-12-7-11-18(15-19)21(2,27)20(25)26-13-8-14-28-16-17-9-5-4-6-10-17/h4-7,9-12,18,27H,3,8,13-16H2,1-2H3,(H2,25,26)
InChIKeyOSILTMWKNFSEGI-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.25
Rot. Bonds10

About 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide

2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide (PubChem CID 123388163) has the molecular formula C22H30F2N2O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide.

Molecular Properties

Compound Name2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide
PubChem CID123388163
Molecular FormulaC22H30F2N2O2
Molecular Weight392.49 g/mol
Exact Mass392.23
IUPAC Name2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide
SMILESCCC(F)(F)C1=CC=CC(C(C)(O)/C(N)=N/CCCOCc2ccccc2)C1
InChIInChI=1S/C22H30F2N2O2/c1-3-22(23,24)19-12-7-11-18(15-19)21(2,27)20(25)26-13-8-14-28-16-17-9-5-4-6-10-17/h4-7,9-12,18,27H,3,8,13-16H2,1-2H3,(H2,25,26)
InChIKeyOSILTMWKNFSEGI-UHFFFAOYSA-N
XLogP4.25
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-methyl-2-[(1R)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-5,6-dihydro-4H-1,3-oxazine
CID 10850828
(5R,6R)-6-(2-fluorophenyl)-6-methyl-5-(2,2,2-trifluoroethoxy)-4,5-dihydro-1,3-oxazin-2-amine
CID 70873333
N'-[(3Z,5E)-3-ethenyl-5-fluorohepta-3,5-dienyl]-3-fluoro-2-phenylmethoxycyclohexa-1,3-diene-1-carboximidamide
CID 89361375
(3R,6R)-2-(2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1,4-oxazin-5-amine
CID 90098181
(6S)-6-methyl-2-[(1R)-2,2,2-trifluoro-1-methoxy-1-phenylethyl]-5,6-dihydro-4H-1,3-oxazine
CID 10708404

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide?
The IUPAC name of 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide (CID 123388163) is 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide.
What is the SMILES notation for 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide?
The canonical SMILES for 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide is CCC(F)(F)C1=CC=CC(C(C)(O)/C(N)=N/CCCOCc2ccccc2)C1.
What is the InChIKey of 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide?
The InChIKey is OSILTMWKNFSEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N2O2/c1-3-22(23,24)19-12-7-11-18(15-19)21(2,27)20(25)26-13-8-14-28-16-17-9-5-4-6-10-17/h4-7,9-12,18,27H,3,8,13-16H2,1-2H3,(H2,25,26).
What are the key properties of 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide?
2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide has a molecular weight of 392.49 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoropropyl)cyclohexa-2,4-dien-1-yl]-2-hydroxy-N'-(3-phenylmethoxypropyl)propanimidamide is sourced from PubChem (CID 123388163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).