2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate

C13H17F2NO2 — CID 176776866

IUPAC2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate
SMILESCCC(COC(=O)NC)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-9(8-18-13(17)16-2)6-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyMYLXFLTYLSHNGZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.89
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate

2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate (PubChem CID 176776866) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate
PubChem CID176776866
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate
SMILESCCC(COC(=O)NC)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO2/c1-3-9(8-18-13(17)16-2)6-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyMYLXFLTYLSHNGZ-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Carbamic acid, methyl-, 3-phenylpropyl ester
CID 56203
Carbamic acid, isopropyl-, 3-phenylpropyl ester
CID 56352
Carbamic acid, propyl-, 3-phenylpropyl ester
CID 56353
Carbamic acid, dimethyl-, 3-phenylpropyl ester
CID 56269
4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate
CID 70951772
3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951813
(5-methyl-1-phenylhexan-3-yl) N-(2,2,2-trifluoroethyl)carbamate
CID 162409578
5-phenylpentyl N-[2-(3-fluorophenyl)ethyl]carbamate
CID 6734413
Methyl N-[2-(2-(4-fluorophenyl)ethoxy)ethyl]carbamate
CID 18779044
(2-fluorophenyl)methyl N-methylcarbamate
CID 20688822
(4-fluorophenyl)methyl N-methylcarbamate
CID 20688827
3-(3,4-Difluorophenyl)4-(ethoxycarbonylamino)-1-butanol
CID 22452677

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate (CID 176776866) is 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate is CCC(COC(=O)NC)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate?
The InChIKey is MYLXFLTYLSHNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-9(8-18-13(17)16-2)6-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate?
2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate has a molecular weight of 257.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]butyl N-methylcarbamate is sourced from PubChem (CID 176776866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).