N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide

C18H25F2NO3 — CID 143243538

IUPACN-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCOC(CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC
InChIInChI=1S/C18H25F2NO3/c1-23-16(24-2)12-15(13-6-4-3-5-7-13)21-17(22)14-8-10-18(19,20)11-9-14/h3-7,14-16H,8-12H2,1-2H3,(H,21,22)
InChIKeyZCCVSAYPYLTRLT-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.68
Rot. Bonds7

About N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide

N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 143243538) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID143243538
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC NameN-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide
SMILESCOC(CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC
InChIInChI=1S/C18H25F2NO3/c1-23-16(24-2)12-15(13-6-4-3-5-7-13)21-17(22)14-8-10-18(19,20)11-9-14/h3-7,14-16H,8-12H2,1-2H3,(H,21,22)
InChIKeyZCCVSAYPYLTRLT-UHFFFAOYSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide (CID 143243538) is N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide is COC(CC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC.
What is the InChIKey of N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is ZCCVSAYPYLTRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-23-16(24-2)12-15(13-6-4-3-5-7-13)21-17(22)14-8-10-18(19,20)11-9-14/h3-7,14-16H,8-12H2,1-2H3,(H,21,22).
What are the key properties of N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide?
N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 341.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethoxy-1-phenylpropyl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 143243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).