(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate

C11H18ClF2NO2 — CID 162724619

IUPAC(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate
SMILESCC(C)(NCl)C(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO2/c1-10(2,15-12)9(16)17-7-8-3-5-11(13,14)6-4-8/h8,15H,3-7H2,1-2H3
InChIKeyWLXMMKWBOYJXQH-UHFFFAOYSA-N
MW269.72 g/mol
LogP2.88
Rot. Bonds4

About (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate

(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate (PubChem CID 162724619) has the molecular formula C11H18ClF2NO2 and a molecular weight of 269.72 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate
PubChem CID162724619
Molecular FormulaC11H18ClF2NO2
Molecular Weight269.72 g/mol
Exact Mass269.10
IUPAC Name(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate
SMILESCC(C)(NCl)C(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C11H18ClF2NO2/c1-10(2,15-12)9(16)17-7-8-3-5-11(13,14)6-4-8/h8,15H,3-7H2,1-2H3
InChIKeyWLXMMKWBOYJXQH-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.72
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate (CID 162724619) is (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate is CC(C)(NCl)C(=O)OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate?
The InChIKey is WLXMMKWBOYJXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClF2NO2/c1-10(2,15-12)9(16)17-7-8-3-5-11(13,14)6-4-8/h8,15H,3-7H2,1-2H3.
What are the key properties of (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate?
(4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate has a molecular weight of 269.72 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate is sourced from PubChem (CID 162724619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).