N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide

C9H14ClF2NO3 — CID 103516338

IUPACN-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide
SMILESCOCCCC(NC(=O)C(F)F)C(=O)CCl
InChIInChI=1S/C9H14ClF2NO3/c1-16-4-2-3-6(7(14)5-10)13-9(15)8(11)12/h6,8H,2-5H2,1H3,(H,13,15)
InChIKeyNUVJICMJDQOKLN-UHFFFAOYSA-N
MW257.66 g/mol
LogP0.97
Rot. Bonds8

About N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide

N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide (PubChem CID 103516338) has the molecular formula C9H14ClF2NO3 and a molecular weight of 257.66 g/mol. Its IUPAC name is N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide
PubChem CID103516338
Molecular FormulaC9H14ClF2NO3
Molecular Weight257.66 g/mol
Exact Mass257.06
IUPAC NameN-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide
SMILESCOCCCC(NC(=O)C(F)F)C(=O)CCl
InChIInChI=1S/C9H14ClF2NO3/c1-16-4-2-3-6(7(14)5-10)13-9(15)8(11)12/h6,8H,2-5H2,1H3,(H,13,15)
InChIKeyNUVJICMJDQOKLN-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.66
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(2-methylpropanoylamino)pentanoic acid
CID 81077391
N-(4-chloro-1-methoxy-3-oxobutan-2-yl)-2,2,2-trifluoroacetamide
CID 104701689
2-[(2-amino-3-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 81101732
7-methoxy-4-methylheptan-3-one
CID 63548280
2-[(3-amino-2-methoxypropanoyl)amino]-5-methoxypentanoic acid
CID 114145147
3-(2-chloroethyl)-6-methoxyhexan-2-one
CID 103344104
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
methyl 2-bromo-5-methoxypentanoate
CID 130430198
2-amino-5-methoxy-N-(3-methoxypropyl)pentanamide
CID 81081158

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The IUPAC name of N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide (CID 103516338) is N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide.
What is the SMILES notation for N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The canonical SMILES for N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide is COCCCC(NC(=O)C(F)F)C(=O)CCl.
What is the InChIKey of N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide?
The InChIKey is NUVJICMJDQOKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF2NO3/c1-16-4-2-3-6(7(14)5-10)13-9(15)8(11)12/h6,8H,2-5H2,1H3,(H,13,15).
What are the key properties of N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide?
N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide has a molecular weight of 257.66 g/mol, XLogP of 0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methoxy-2-oxohexan-3-yl)-2,2-difluoroacetamide is sourced from PubChem (CID 103516338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).