butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate

C14H18ClFINO2 — CID 123789605

IUPACbutyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate
SMILESCCCCOC(=O)NC(CCI)c1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFINO2/c1-2-3-9-20-14(19)18-12(7-8-17)10-5-4-6-11(15)13(10)16/h4-6,12H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyAUWWJEYQYLGRTN-UHFFFAOYSA-N
MW413.66 g/mol
LogP4.87
Rot. Bonds7

About butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate

butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate (PubChem CID 123789605) has the molecular formula C14H18ClFINO2 and a molecular weight of 413.66 g/mol. Its IUPAC name is butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate
PubChem CID123789605
Molecular FormulaC14H18ClFINO2
Molecular Weight413.66 g/mol
Exact Mass413.01
IUPAC Namebutyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate
SMILESCCCCOC(=O)NC(CCI)c1cccc(Cl)c1F
InChIInChI=1S/C14H18ClFINO2/c1-2-3-9-20-14(19)18-12(7-8-17)10-5-4-6-11(15)13(10)16/h4-6,12H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyAUWWJEYQYLGRTN-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate?
The IUPAC name of butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate (CID 123789605) is butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate.
What is the SMILES notation for butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate?
The canonical SMILES for butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate is CCCCOC(=O)NC(CCI)c1cccc(Cl)c1F.
What is the InChIKey of butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate?
The InChIKey is AUWWJEYQYLGRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFINO2/c1-2-3-9-20-14(19)18-12(7-8-17)10-5-4-6-11(15)13(10)16/h4-6,12H,2-3,7-9H2,1H3,(H,18,19).
What are the key properties of butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate?
butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate has a molecular weight of 413.66 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-(3-chloro-2-fluorophenyl)-3-iodopropyl]carbamate is sourced from PubChem (CID 123789605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).