3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide

C17H19F2NO3 — CID 87365069

IUPAC3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NC2(CO)CCCCC2)cc1F
InChIInChI=1S/C17H19F2NO3/c1-2-8-23-15-13(18)9-12(10-14(15)19)16(22)20-17(11-21)6-4-3-5-7-17/h1,9-10,21H,3-8,11H2,(H,20,22)
InChIKeyKJWOGULUIMFGKU-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.40
Rot. Bonds5

About 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide

3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide (PubChem CID 87365069) has the molecular formula C17H19F2NO3 and a molecular weight of 323.34 g/mol. Its IUPAC name is 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide
PubChem CID87365069
Molecular FormulaC17H19F2NO3
Molecular Weight323.34 g/mol
Exact Mass323.13
IUPAC Name3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NC2(CO)CCCCC2)cc1F
InChIInChI=1S/C17H19F2NO3/c1-2-8-23-15-13(18)9-12(10-14(15)19)16(22)20-17(11-21)6-4-3-5-7-17/h1,9-10,21H,3-8,11H2,(H,20,22)
InChIKeyKJWOGULUIMFGKU-UHFFFAOYSA-N
XLogP2.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 63186883
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 87366928
3,4,5-trifluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 63186841
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
3,4-difluoro-N-[1-(hydroxymethyl)cyclobutyl]benzamide
CID 115878348
3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
CID 87640430
N-(2-aminocyclohexyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 59290522
3-chloro-5-fluoro-N-[1-(hydroxymethyl)cyclohexyl]benzamide
CID 122569574
3-bromo-5-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 55081283
3-amino-4-fluoro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 62524113
[2-[(3,5-difluoro-4-prop-2-ynoxybenzoyl)amino]cyclohexyl] acetate
CID 59290537

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The IUPAC name of 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide (CID 87365069) is 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide.
What is the SMILES notation for 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The canonical SMILES for 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide is C#CCOc1c(F)cc(C(=O)NC2(CO)CCCCC2)cc1F.
What is the InChIKey of 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
The InChIKey is KJWOGULUIMFGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO3/c1-2-8-23-15-13(18)9-12(10-14(15)19)16(22)20-17(11-21)6-4-3-5-7-17/h1,9-10,21H,3-8,11H2,(H,20,22).
What are the key properties of 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide?
3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide has a molecular weight of 323.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[1-(hydroxymethyl)cyclohexyl]-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 87365069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).