1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate

C23H27Cl3F3NO4 — CID 158725276

IUPAC1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCCCCCCl.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2.C7H5ClO2.C5H11Cl/c12-6-7-16(8-11(13,14)15)10(17)18-9-4-2-1-3-5-9;8-7(9)10-6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5H,6-8H2;1-5H;2-5H2,1H3
InChIKeyIKKPJDKRVDAOJP-UHFFFAOYSA-N
MW544.83 g/mol
LogP8.13
Rot. Bonds8

About 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate

1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 158725276) has the molecular formula C23H27Cl3F3NO4 and a molecular weight of 544.83 g/mol. Its IUPAC name is 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID158725276
Molecular FormulaC23H27Cl3F3NO4
Molecular Weight544.83 g/mol
Exact Mass543.10
IUPAC Name1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCCCCCCl.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C11H11ClF3NO2.C7H5ClO2.C5H11Cl/c12-6-7-16(8-11(13,14)15)10(17)18-9-4-2-1-3-5-9;8-7(9)10-6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5H,6-8H2;1-5H;2-5H2,1H3
InChIKeyIKKPJDKRVDAOJP-UHFFFAOYSA-N
XLogP8.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate (CID 158725276) is 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate is CCCCCCl.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(CCCl)CC(F)(F)F.
What is the InChIKey of 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is IKKPJDKRVDAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO2.C7H5ClO2.C5H11Cl/c12-6-7-16(8-11(13,14)15)10(17)18-9-4-2-1-3-5-9;8-7(9)10-6-4-2-1-3-5-6;1-2-3-4-5-6/h1-5H,6-8H2;1-5H;2-5H2,1H3.
What are the key properties of 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate?
1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 544.83 g/mol, XLogP of 8.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;phenyl carbonochloridate;phenyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 158725276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).