N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride

C13H25FN2O2 — CID 144985770

IUPACN-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride
SMILESCC(C)C(=O)NC(C)(C)CC(C)(C)CNC(=O)F
InChIInChI=1S/C13H25FN2O2/c1-9(2)10(17)16-13(5,6)7-12(3,4)8-15-11(14)18/h9H,7-8H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyAQWVNCRVQAGCFG-UHFFFAOYSA-N
MW260.35 g/mol
LogP2.63
Rot. Bonds6

About N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride

N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride (PubChem CID 144985770) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride
PubChem CID144985770
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC NameN-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride
SMILESCC(C)C(=O)NC(C)(C)CC(C)(C)CNC(=O)F
InChIInChI=1S/C13H25FN2O2/c1-9(2)10(17)16-13(5,6)7-12(3,4)8-15-11(14)18/h9H,7-8H2,1-6H3,(H,15,18)(H,16,17)
InChIKeyAQWVNCRVQAGCFG-UHFFFAOYSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-3,3-dimethylbutyl)-2-methylpropanamide
CID 117797844
N-[2-(fluoromethyl)-4-methylpentyl]acetamide
CID 138656168
N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride
CID 144770486
1-fluoro-N-[(3R)-2,2,4-trimethylpentan-3-yl]cyclopropane-1-carboxamide
CID 164705216
N-[(2R)-2-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
CID 166979428
N-[(1R)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
CID 166979432
N-[(1S)-1-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
CID 166979434
N-[(2S)-2-fluoro-4,4-dimethyl-3-oxopentyl]-2,2-dimethylpropanamide
CID 167026074
5,5,5-trifluoro-4,4-dimethyl-N-(4-methylpentan-2-yl)pentanamide
CID 167281792
1-fluoro-N-(2,2,4-trimethylpentan-3-yl)cyclopropane-1-carboxamide
CID 167284468
1-fluoro-N-[(3S)-2,2,4-trimethylpentan-3-yl]cyclopropane-1-carboxamide
CID 167284691
N-(2,2-dimethylpentan-3-yl)-2-fluoro-2-methylbutanamide
CID 167520294

Frequently Asked Questions

What is the IUPAC name of N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride?
The IUPAC name of N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride (CID 144985770) is N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride.
What is the SMILES notation for N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride?
The canonical SMILES for N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride is CC(C)C(=O)NC(C)(C)CC(C)(C)CNC(=O)F.
What is the InChIKey of N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride?
The InChIKey is AQWVNCRVQAGCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-9(2)10(17)16-13(5,6)7-12(3,4)8-15-11(14)18/h9H,7-8H2,1-6H3,(H,15,18)(H,16,17).
What are the key properties of N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride?
N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride has a molecular weight of 260.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,4-trimethyl-4-(2-methylpropanoylamino)pentyl]carbamoyl fluoride is sourced from PubChem (CID 144985770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).