N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide

C17H18F3NO2 — CID 57345915

IUPACN-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)O[C@@H]1C=CCC(NC(=O)c2ccccc2C(F)(F)F)=C1
InChIInChI=1S/C17H18F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-5,7-11,13H,6H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyJVTULTOZFAHKGP-CYBMUJFWSA-N
MW325.33 g/mol
LogP4.07
Rot. Bonds4

About N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide

N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide (PubChem CID 57345915) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide
PubChem CID57345915
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC NameN-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide
SMILESCC(C)O[C@@H]1C=CCC(NC(=O)c2ccccc2C(F)(F)F)=C1
InChIInChI=1S/C17H18F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-5,7-11,13H,6H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyJVTULTOZFAHKGP-CYBMUJFWSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide (CID 57345915) is N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide is CC(C)O[C@@H]1C=CCC(NC(=O)c2ccccc2C(F)(F)F)=C1.
What is the InChIKey of N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is JVTULTOZFAHKGP-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-5,7-11,13H,6H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide?
N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 325.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-propan-2-yloxycyclohexa-1,4-dien-1-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 57345915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).