N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride

C10H20FNO — CID 171608792

IUPACN-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride
SMILESCC(C)CC(NC(=O)F)C(C)(C)C
InChIInChI=1S/C10H20FNO/c1-7(2)6-8(10(3,4)5)12-9(11)13/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeySIBJFWVQHZBAAF-UHFFFAOYSA-N
MW189.27 g/mol
LogP3.13
Rot. Bonds3

About N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride

N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride (PubChem CID 171608792) has the molecular formula C10H20FNO and a molecular weight of 189.27 g/mol. Its IUPAC name is N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride
PubChem CID171608792
Molecular FormulaC10H20FNO
Molecular Weight189.27 g/mol
Exact Mass189.15
IUPAC NameN-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride
SMILESCC(C)CC(NC(=O)F)C(C)(C)C
InChIInChI=1S/C10H20FNO/c1-7(2)6-8(10(3,4)5)12-9(11)13/h7-8H,6H2,1-5H3,(H,12,13)
InChIKeySIBJFWVQHZBAAF-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyclohexyl-3,3-dimethylbutan-2-yl)carbamoyl fluoride
CID 171733283
2-(2,2,5-trimethylhexan-3-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 71041761
(2S)-2-amino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-methylpentanamide
CID 114176965
(3R)-4,4-dimethyl-3-(methylamino)pentanoic acid;hydrochloride
CID 170900105
methyl N-(2,2,6-trimethylheptan-3-yl)carbamate
CID 59664754
(2R)-2-amino-3,3-dimethyl-N-(4-methylpentan-2-yl)butanamide
CID 103928461
(3S)-2,2,5-trimethyl-3-(sulfamoylamino)hexane
CID 97215224
1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
CID 123336005
N-[3,3-dimethyl-1-(methylamino)butan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 123941251
N-(1-bromo-4,4-dimethylpentan-3-yl)-4-methylpentanamide
CID 106356146
2-amino-N-(2-hydroxy-4-methylpentyl)-3,3-dimethylbutanamide
CID 103827723
N-(1-hydroxy-4-methylpentan-2-yl)-3,4,4-trimethylpentanamide
CID 63834362

Frequently Asked Questions

What is the IUPAC name of N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride?
The IUPAC name of N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride (CID 171608792) is N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride.
What is the SMILES notation for N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride?
The canonical SMILES for N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride is CC(C)CC(NC(=O)F)C(C)(C)C.
What is the InChIKey of N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride?
The InChIKey is SIBJFWVQHZBAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20FNO/c1-7(2)6-8(10(3,4)5)12-9(11)13/h7-8H,6H2,1-5H3,(H,12,13).
What are the key properties of N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride?
N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride has a molecular weight of 189.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,5-trimethylhexan-3-yl)carbamoyl fluoride is sourced from PubChem (CID 171608792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).