N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide

C15H16ClFN2O2 — CID 166428062

IUPACN-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide
SMILESO=C(NC1CCC(c2nc3ccccc3o2)CC1)C(F)Cl
InChIInChI=1S/C15H16ClFN2O2/c16-13(17)14(20)18-10-7-5-9(6-8-10)15-19-11-3-1-2-4-12(11)21-15/h1-4,9-10,13H,5-8H2,(H,18,20)
InChIKeyPPZAQHCJBBBNKC-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.50
Rot. Bonds3

About N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide

N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide (PubChem CID 166428062) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide
PubChem CID166428062
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide
SMILESO=C(NC1CCC(c2nc3ccccc3o2)CC1)C(F)Cl
InChIInChI=1S/C15H16ClFN2O2/c16-13(17)14(20)18-10-7-5-9(6-8-10)15-19-11-3-1-2-4-12(11)21-15/h1-4,9-10,13H,5-8H2,(H,18,20)
InChIKeyPPZAQHCJBBBNKC-UHFFFAOYSA-N
XLogP3.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
BI 99179
CID 51346964
L 696040
CID 131887
4-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 350189
4-(5-Chloro-1,3-benzoxazol-2-YL)phenylamine
CID 721058
3-((7-Methyl-Benzoxazol-2-ylmethyl)amino)-5-ethyl-6-methlpyridin-2(1H)-one
CID 453443
2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethyl-4,6-dimethyl-1H-pyridin-2-one
CID 454434
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-acetamide
CID 22718561
N-[3-(2-Ethyl-benzooxazol-7-yl)-propyl]-butyramide
CID 9970584
N-[[(1R,2R)-2-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]cyclopropyl]methyl]acetamide
CID 9998754

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide (CID 166428062) is N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide is O=C(NC1CCC(c2nc3ccccc3o2)CC1)C(F)Cl.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide?
The InChIKey is PPZAQHCJBBBNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c16-13(17)14(20)18-10-7-5-9(6-8-10)15-19-11-3-1-2-4-12(11)21-15/h1-4,9-10,13H,5-8H2,(H,18,20).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide?
N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide has a molecular weight of 310.76 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)cyclohexyl]-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 166428062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).