N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide

C16H18F2N2O2 — CID 166405390

IUPACN-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NC2CCCC(F)(F)C2)cc1
InChIInChI=1S/C16H18F2N2O2/c1-2-14(21)19-12-7-5-11(6-8-12)15(22)20-13-4-3-9-16(17,18)10-13/h2,5-8,13H,1,3-4,9-10H2,(H,19,21)(H,20,22)
InChIKeyVBYDBQRIGKAZMF-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.12
Rot. Bonds4

About N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide

N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide (PubChem CID 166405390) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide
PubChem CID166405390
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC NameN-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)NC2CCCC(F)(F)C2)cc1
InChIInChI=1S/C16H18F2N2O2/c1-2-14(21)19-12-7-5-11(6-8-12)15(22)20-13-4-3-9-16(17,18)10-13/h2,5-8,13H,1,3-4,9-10H2,(H,19,21)(H,20,22)
InChIKeyVBYDBQRIGKAZMF-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-cyclooctylbenzamide
CID 2990044
N-[(1R)-1-cyclopropylethyl]-4-(prop-2-enoylamino)benzamide
CID 166405776
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
CID 166407925
N-(2-cyclohexyloxyethyl)-4-(prop-2-enoylamino)benzamide
CID 166409112
4-benzamido-N-cyclopentylbenzamide
CID 1262350
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
N,N'-bis[4-(cyclohexylcarbamoyl)phenyl]hexanediamide
CID 43878588
4-chloro-N-[4-(prop-2-enoylamino)phenyl]benzamide
CID 166410938
4-N-(4-chlorophenyl)-1-N-cyclopentylbenzene-1,4-dicarboxamide
CID 109044491
4-[(2-chloroacetyl)amino]-N-cyclopentylbenzamide
CID 16640624
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide (CID 166405390) is N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)NC2CCCC(F)(F)C2)cc1.
What is the InChIKey of N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide?
The InChIKey is VBYDBQRIGKAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-2-14(21)19-12-7-5-11(6-8-12)15(22)20-13-4-3-9-16(17,18)10-13/h2,5-8,13H,1,3-4,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide?
N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide has a molecular weight of 308.33 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166405390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).