N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate

C18H16ClFNO2- — CID 22377749

IUPACN-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate
SMILESO=C([O-])N(Cc1ccccc1)Cc1ccccc1C1CC1(F)Cl
InChIInChI=1S/C18H17ClFNO2/c19-18(20)10-16(18)15-9-5-4-8-14(15)12-21(17(22)23)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,22,23)/p-1
InChIKeyBNUWQAQNGXLBGM-UHFFFAOYSA-M
MW332.78 g/mol
LogP3.42
Rot. Bonds5

About N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate

N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate (PubChem CID 22377749) has the molecular formula C18H16ClFNO2- and a molecular weight of 332.78 g/mol. Its IUPAC name is N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate.

Molecular Properties

Compound NameN-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate
PubChem CID22377749
Molecular FormulaC18H16ClFNO2-
Molecular Weight332.78 g/mol
Exact Mass332.09
IUPAC NameN-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate
SMILESO=C([O-])N(Cc1ccccc1)Cc1ccccc1C1CC1(F)Cl
InChIInChI=1S/C18H17ClFNO2/c19-18(20)10-16(18)15-9-5-4-8-14(15)12-21(17(22)23)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,22,23)/p-1
InChIKeyBNUWQAQNGXLBGM-UHFFFAOYSA-M
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate?
The IUPAC name of N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate (CID 22377749) is N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate.
What is the SMILES notation for N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate?
The canonical SMILES for N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate is O=C([O-])N(Cc1ccccc1)Cc1ccccc1C1CC1(F)Cl.
What is the InChIKey of N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate?
The InChIKey is BNUWQAQNGXLBGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17ClFNO2/c19-18(20)10-16(18)15-9-5-4-8-14(15)12-21(17(22)23)11-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,22,23)/p-1.
What are the key properties of N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate?
N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate has a molecular weight of 332.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-(2-chloro-2-fluorocyclopropyl)phenyl]methyl]carbamate is sourced from PubChem (CID 22377749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).