tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate

C15H19Cl2FN2O3 — CID 134418702

IUPACtert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)NCCCCl)c1F
InChIInChI=1S/C15H19Cl2FN2O3/c1-15(2,3)23-14(22)20-10-6-5-9(17)11(12(10)18)13(21)19-8-4-7-16/h5-6H,4,7-8H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNSZHICWOFMEDOB-UHFFFAOYSA-N
MW365.23 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate

tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate (PubChem CID 134418702) has the molecular formula C15H19Cl2FN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
PubChem CID134418702
Molecular FormulaC15H19Cl2FN2O3
Molecular Weight365.23 g/mol
Exact Mass364.08
IUPAC Nametert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)NCCCCl)c1F
InChIInChI=1S/C15H19Cl2FN2O3/c1-15(2,3)23-14(22)20-10-6-5-9(17)11(12(10)18)13(21)19-8-4-7-16/h5-6H,4,7-8H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyNSZHICWOFMEDOB-UHFFFAOYSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[3-[(2-chloro-6-fluorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
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2,6-dichloro-N-(3-chloropropyl)benzamide
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tert-butyl N-[2-(chloromethyl)-3-fluorophenyl]carbamate
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tert-butyl N-(2-chlorosulfonyl-3-fluorophenyl)carbamate
CID 130882959
tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
CID 166539698
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
3-[2-[[2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethyldisulfanyl]propanoic acid
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tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate (CID 134418702) is tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(C(=O)NCCCCl)c1F.
What is the InChIKey of tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate?
The InChIKey is NSZHICWOFMEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2FN2O3/c1-15(2,3)23-14(22)20-10-6-5-9(17)11(12(10)18)13(21)19-8-4-7-16/h5-6H,4,7-8H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate?
tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate has a molecular weight of 365.23 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 134418702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).