N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide

C17H18F3NO2 — CID 59226988

IUPACN-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2CCCCC2)c(F)c1F
InChIInChI=1S/C17H18F3NO2/c1-2-8-23-16-13(18)9-12(14(19)15(16)20)17(22)21-10-11-6-4-3-5-7-11/h1,9,11H,3-8,10H2,(H,21,22)
InChIKeyICLVBFVZIAOMCO-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.43
Rot. Bonds5

About N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide

N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide (PubChem CID 59226988) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
PubChem CID59226988
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC NameN-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide
SMILESC#CCOc1c(F)cc(C(=O)NCC2CCCCC2)c(F)c1F
InChIInChI=1S/C17H18F3NO2/c1-2-8-23-16-13(18)9-12(14(19)15(16)20)17(22)21-10-11-6-4-3-5-7-11/h1,9,11H,3-8,10H2,(H,21,22)
InChIKeyICLVBFVZIAOMCO-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445704
N-(cyclohexylmethyl)-3-fluoro-5-nitro-4-prop-2-ynoxybenzamide
CID 59243696
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
N-(cyclopentylmethyl)-3-fluoro-4-prop-2-ynoxybenzamide
CID 57445710
N-cyclohexyl-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 57445697
5-chloro-N-(cyclohexylmethyl)-2-fluorobenzamide
CID 60674706
methyl 4-[[[2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 171767714
N-(cyclopentylmethyl)-2,3-difluorobenzamide
CID 62649354
2,3,5-trifluoro-4-[(4-methoxyphenyl)methoxy]-N-[(4-methylcyclohexyl)methyl]benzamide
CID 171801997
N-[(4-chlorocyclohexyl)methyl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 106134004
3,5-difluoro-N-[(1R,2S)-2-methylcyclohexyl]-4-prop-2-ynoxybenzamide
CID 87640430
N-[(1-cyanocyclohexyl)methyl]-3,5-difluoro-4-prop-2-ynoxybenzamide
CID 87366928

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide?
The IUPAC name of N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide (CID 59226988) is N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide?
The canonical SMILES for N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide is C#CCOc1c(F)cc(C(=O)NCC2CCCCC2)c(F)c1F.
What is the InChIKey of N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide?
The InChIKey is ICLVBFVZIAOMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-2-8-23-16-13(18)9-12(14(19)15(16)20)17(22)21-10-11-6-4-3-5-7-11/h1,9,11H,3-8,10H2,(H,21,22).
What are the key properties of N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide?
N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide has a molecular weight of 325.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2,3,5-trifluoro-4-prop-2-ynoxybenzamide is sourced from PubChem (CID 59226988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).