(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate

C18H19F2NO3 — CID 20872684

IUPAC(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19F2NO3/c1-2-3-10-23-15-7-4-13(5-8-15)12-21-18(22)24-17-9-6-14(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3,(H,21,22)
InChIKeyOHKUODJKULFCPB-UHFFFAOYSA-N
MW335.35 g/mol
LogP4.43
Rot. Bonds7

About (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate

(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate (PubChem CID 20872684) has the molecular formula C18H19F2NO3 and a molecular weight of 335.35 g/mol. Its IUPAC name is (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
PubChem CID20872684
Molecular FormulaC18H19F2NO3
Molecular Weight335.35 g/mol
Exact Mass335.13
IUPAC Name(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H19F2NO3/c1-2-3-10-23-15-7-4-13(5-8-15)12-21-18(22)24-17-9-6-14(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3,(H,21,22)
InChIKeyOHKUODJKULFCPB-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The IUPAC name of (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate (CID 20872684) is (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate.
What is the SMILES notation for (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The canonical SMILES for (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate is CCCCOc1ccc(CNC(=O)Oc2ccc(F)cc2F)cc1.
What is the InChIKey of (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The InChIKey is OHKUODJKULFCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO3/c1-2-3-10-23-15-7-4-13(5-8-15)12-21-18(22)24-17-9-6-14(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3,(H,21,22).
What are the key properties of (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
(2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate has a molecular weight of 335.35 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate is sourced from PubChem (CID 20872684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).