ethyl N-(3-chloro-4-fluoroanilino)carbamate

C9H10ClFN2O2 — CID 12787058

IUPACethyl N-(3-chloro-4-fluoroanilino)carbamate
SMILESCCOC(=O)NNc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10ClFN2O2/c1-2-15-9(14)13-12-6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3,(H,13,14)
InChIKeyKOMYOFWXJPWMAY-UHFFFAOYSA-N
MW232.64 g/mol
LogP2.55
Rot. Bonds3

About ethyl N-(3-chloro-4-fluoroanilino)carbamate

ethyl N-(3-chloro-4-fluoroanilino)carbamate (PubChem CID 12787058) has the molecular formula C9H10ClFN2O2 and a molecular weight of 232.64 g/mol. Its IUPAC name is ethyl N-(3-chloro-4-fluoroanilino)carbamate.

Molecular Properties

Compound Nameethyl N-(3-chloro-4-fluoroanilino)carbamate
PubChem CID12787058
Molecular FormulaC9H10ClFN2O2
Molecular Weight232.64 g/mol
Exact Mass232.04
IUPAC Nameethyl N-(3-chloro-4-fluoroanilino)carbamate
SMILESCCOC(=O)NNc1ccc(F)c(Cl)c1
InChIInChI=1S/C9H10ClFN2O2/c1-2-15-9(14)13-12-6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3,(H,13,14)
InChIKeyKOMYOFWXJPWMAY-UHFFFAOYSA-N
XLogP2.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]carbamate
CID 113019009
ethyl 2-[(3-chloro-4-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537724
1-(3-chloro-4-fluoroanilino)-3-(4-pentylphenyl)urea
CID 2796383
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
ethyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 64787909
ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
CID 154685483
N-(3-chloro-4-fluorophenyl)-2-(4-ethoxyanilino)acetamide
CID 54811423
ethyl N-(4-bromo-3-chloro-5-fluorophenyl)carbamate
CID 130542983
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
2-[2-(3-chloro-4-fluorophenyl)hydrazinyl]ethanamine
CID 174466054
ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3-chloro-4-fluoroanilino)carbamate?
The IUPAC name of ethyl N-(3-chloro-4-fluoroanilino)carbamate (CID 12787058) is ethyl N-(3-chloro-4-fluoroanilino)carbamate.
What is the SMILES notation for ethyl N-(3-chloro-4-fluoroanilino)carbamate?
The canonical SMILES for ethyl N-(3-chloro-4-fluoroanilino)carbamate is CCOC(=O)NNc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl N-(3-chloro-4-fluoroanilino)carbamate?
The InChIKey is KOMYOFWXJPWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN2O2/c1-2-15-9(14)13-12-6-3-4-8(11)7(10)5-6/h3-5,12H,2H2,1H3,(H,13,14).
What are the key properties of ethyl N-(3-chloro-4-fluoroanilino)carbamate?
ethyl N-(3-chloro-4-fluoroanilino)carbamate has a molecular weight of 232.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-chloro-4-fluoroanilino)carbamate is sourced from PubChem (CID 12787058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).