[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate

C11H13ClFNO2 — CID 134564055

IUPAC[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Cl)c1ccccc1F
InChIInChI=1S/C11H13ClFNO2/c1-14-11(15)16-7-6-9(12)8-4-2-3-5-10(8)13/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyRNALVMWLJFLJLG-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.85
Rot. Bonds4

About [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate

[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate (PubChem CID 134564055) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate
PubChem CID134564055
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Cl)c1ccccc1F
InChIInChI=1S/C11H13ClFNO2/c1-14-11(15)16-7-6-9(12)8-4-2-3-5-10(8)13/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyRNALVMWLJFLJLG-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbamic acid, methyl-, 3-phenylpropyl ester
CID 56203
3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951813
2-(2-chloro-4-fluorophenyl)ethyl N-methylcarbamate
CID 23548435
2-(2-chloro-6-fluorophenyl)ethyl N-methylcarbamate
CID 23548437
1-(2-fluorophenyl)propan-2-yl N-methylcarbamate
CID 123818149
1-(4-fluorophenyl)propan-2-yl N-methylcarbamate
CID 123868321
2-(4-fluorophenyl)ethyl N-methylcarbamate
CID 127530181
2-(4-fluorophenyl)pent-4-enyl N-methylcarbamate
CID 145729285
[(2S)-2-(4-fluorophenyl)pent-4-enyl] N-methylcarbamate
CID 145729288
3-phenylpropyl N-(fluoromethyl)carbamate
CID 175323473
2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate
CID 176776866
Carbamic acid, 1-(chloromethyl)-3-phenylpropyl ester
CID 24836170

Frequently Asked Questions

What is the IUPAC name of [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate?
The IUPAC name of [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate (CID 134564055) is [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate.
What is the SMILES notation for [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate?
The canonical SMILES for [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate is CNC(=O)OCCC(Cl)c1ccccc1F.
What is the InChIKey of [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate?
The InChIKey is RNALVMWLJFLJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2/c1-14-11(15)16-7-6-9(12)8-4-2-3-5-10(8)13/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate?
[3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate has a molecular weight of 245.68 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-3-(2-fluorophenyl)propyl] N-methylcarbamate is sourced from PubChem (CID 134564055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).