(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate

C18H20FNO3 — CID 20872691

IUPAC(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2ccccc2F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-3-12-22-15-10-8-14(9-11-15)13-20-18(21)23-17-7-5-4-6-16(17)19/h4-11H,2-3,12-13H2,1H3,(H,20,21)
InChIKeyXSSVFUMMMRTXER-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.29
Rot. Bonds7

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

(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate (PubChem CID 20872691) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
PubChem CID20872691
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Name(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate
SMILESCCCCOc1ccc(CNC(=O)Oc2ccccc2F)cc1
InChIInChI=1S/C18H20FNO3/c1-2-3-12-22-15-10-8-14(9-11-15)13-20-18(21)23-17-7-5-4-6-16(17)19/h4-11H,2-3,12-13H2,1H3,(H,20,21)
InChIKeyXSSVFUMMMRTXER-UHFFFAOYSA-N
XLogP4.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The IUPAC name of (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate (CID 20872691) is (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate.
What is the SMILES notation for (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The canonical SMILES for (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate is CCCCOc1ccc(CNC(=O)Oc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
The InChIKey is XSSVFUMMMRTXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-2-3-12-22-15-10-8-14(9-11-15)13-20-18(21)23-17-7-5-4-6-16(17)19/h4-11H,2-3,12-13H2,1H3,(H,20,21).
What are the key properties of (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate?
(2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate has a molecular weight of 317.36 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) N-[(4-butoxyphenyl)methyl]carbamate is sourced from PubChem (CID 20872691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).