N-(2,4,5-trimethylphenyl)carbamoyl fluoride

C10H12FNO — CID 88834231

IUPACN-(2,4,5-trimethylphenyl)carbamoyl fluoride
SMILESCc1cc(C)c(NC(=O)F)cc1C
InChIInChI=1S/C10H12FNO/c1-6-4-8(3)9(5-7(6)2)12-10(11)13/h4-5H,1-3H3,(H,12,13)
InChIKeyVYPXZTXMQXNIHN-UHFFFAOYSA-N
MW181.21 g/mol
LogP3.11
Rot. Bonds1

About N-(2,4,5-trimethylphenyl)carbamoyl fluoride

N-(2,4,5-trimethylphenyl)carbamoyl fluoride (PubChem CID 88834231) has the molecular formula C10H12FNO and a molecular weight of 181.21 g/mol. Its IUPAC name is N-(2,4,5-trimethylphenyl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(2,4,5-trimethylphenyl)carbamoyl fluoride
PubChem CID88834231
Molecular FormulaC10H12FNO
Molecular Weight181.21 g/mol
Exact Mass181.09
IUPAC NameN-(2,4,5-trimethylphenyl)carbamoyl fluoride
SMILESCc1cc(C)c(NC(=O)F)cc1C
InChIInChI=1S/C10H12FNO/c1-6-4-8(3)9(5-7(6)2)12-10(11)13/h4-5H,1-3H3,(H,12,13)
InChIKeyVYPXZTXMQXNIHN-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 53.11
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'}

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Related Compounds

N-(2,4-dimethylphenyl)carbamoyl fluoride
CID 88833294
2-hydroxy-N-(2,4,5-trimethylphenyl)propanamide
CID 115140395
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126
1-hydroxy-1-propan-2-yl-3-(2,4,5-trimethylphenyl)urea
CID 19967375
1-(2,2-dimethoxyethyl)-3-(2,4,5-trimethylphenyl)urea
CID 3463712
(4-fluoro-2,5-dimethylphenyl)urea
CID 130686270
N-[2,5-dimethyl-4-[(2-sulfanylacetyl)amino]phenyl]-2-sulfanylacetamide
CID 22182791
3-amino-N-(2,4,5-trimethylphenyl)cyclobutane-1-carboxamide
CID 115161310
2,4,5-trimethyl-N-(2,4,5-trimethylphenyl)aniline
CID 152754160
3-methyl-2-(methylaminomethyl)-N-(2,4,5-trimethylphenyl)butanamide
CID 115187639
4-(aminomethyl)-N-(2,4,5-trimethylphenyl)benzamide
CID 115161218
N-(2,4,5-trimethylphenyl)pyrazine-2-carboxamide
CID 110792925

Frequently Asked Questions

What is the IUPAC name of N-(2,4,5-trimethylphenyl)carbamoyl fluoride?
The IUPAC name of N-(2,4,5-trimethylphenyl)carbamoyl fluoride (CID 88834231) is N-(2,4,5-trimethylphenyl)carbamoyl fluoride.
What is the SMILES notation for N-(2,4,5-trimethylphenyl)carbamoyl fluoride?
The canonical SMILES for N-(2,4,5-trimethylphenyl)carbamoyl fluoride is Cc1cc(C)c(NC(=O)F)cc1C.
What is the InChIKey of N-(2,4,5-trimethylphenyl)carbamoyl fluoride?
The InChIKey is VYPXZTXMQXNIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO/c1-6-4-8(3)9(5-7(6)2)12-10(11)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of N-(2,4,5-trimethylphenyl)carbamoyl fluoride?
N-(2,4,5-trimethylphenyl)carbamoyl fluoride has a molecular weight of 181.21 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,5-trimethylphenyl)carbamoyl fluoride is sourced from PubChem (CID 88834231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).