phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate

C14H10ClFN2O4 — CID 18615646

IUPACphenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
SMILESCc1c(Cl)cc(F)c(NC(=O)Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O4/c1-8-10(15)7-11(16)12(13(8)18(20)21)17-14(19)22-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19)
InChIKeyVFRAFKPCRHJERE-UHFFFAOYSA-N
MW324.69 g/mol
LogP4.31
Rot. Bonds3

About phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate

phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate (PubChem CID 18615646) has the molecular formula C14H10ClFN2O4 and a molecular weight of 324.69 g/mol. Its IUPAC name is phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
PubChem CID18615646
Molecular FormulaC14H10ClFN2O4
Molecular Weight324.69 g/mol
Exact Mass324.03
IUPAC Namephenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
SMILESCc1c(Cl)cc(F)c(NC(=O)Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN2O4/c1-8-10(15)7-11(16)12(13(8)18(20)21)17-14(19)22-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19)
InChIKeyVFRAFKPCRHJERE-UHFFFAOYSA-N
XLogP4.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 134109429
phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
phenyl N-(5-bromo-4-chloro-2-fluorophenyl)carbamate
CID 166590808
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 70115366
phenyl N-(2,6-difluorophenyl)carbamate
CID 60631299
phenyl N-(2,6-difluoro-3-methylphenyl)carbamate
CID 82820468
3,5-dichloro-4-(phenoxycarbonylamino)benzoic acid
CID 82811858
phenyl N-(2-fluorophenyl)carbamate
CID 3790948
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
phenyl N-(2,3,5-trifluorophenyl)carbamate
CID 64592474
phenyl N-(5-amino-2-fluorophenyl)carbamate
CID 43602338

Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate?
The IUPAC name of phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate (CID 18615646) is phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate.
What is the SMILES notation for phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate?
The canonical SMILES for phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate is Cc1c(Cl)cc(F)c(NC(=O)Oc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate?
The InChIKey is VFRAFKPCRHJERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O4/c1-8-10(15)7-11(16)12(13(8)18(20)21)17-14(19)22-9-5-3-2-4-6-9/h2-7H,1H3,(H,17,19).
What are the key properties of phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate?
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate has a molecular weight of 324.69 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate is sourced from PubChem (CID 18615646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).