benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate

C10H7ClF3NO2 — CID 72970072

IUPACbenzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
SMILESO=C(N=C(Cl)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H7ClF3NO2/c11-8(10(12,13)14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZJBOPQFIEWNUMI-UHFFFAOYSA-N
MW265.62 g/mol
LogP3.52
Rot. Bonds2

About benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate

benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate (PubChem CID 72970072) has the molecular formula C10H7ClF3NO2 and a molecular weight of 265.62 g/mol. Its IUPAC name is benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
PubChem CID72970072
Molecular FormulaC10H7ClF3NO2
Molecular Weight265.62 g/mol
Exact Mass265.01
IUPAC Namebenzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
SMILESO=C(N=C(Cl)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C10H7ClF3NO2/c11-8(10(12,13)14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyZJBOPQFIEWNUMI-UHFFFAOYSA-N
XLogP3.52
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.62
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Carbonisocyanatidic acid, phenylmethyl ester
CID 11745168
[(Isocyanatomethoxy)methyl]benzene
CID 59567465
ethyl (2E)-3,3,3-trifluoro-2-phenylmethoxycarbonyliminopropanoate
CID 5706450
Benzyl (1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
CID 2756662
Benzyl alcohol, chlorodifluoroacetate
CID 10376192
benzyl (NZ)-N-(1-diethoxyphosphoryl-2,2,2-trifluoroethylidene)carbamate
CID 11176057
benzyl (NZ)-N-(1-chloro-2,2,2-trifluoroethylidene)carbamate
CID 11459782
(1-Benzyloxycarbonylimino-2,2,2-trifluoro-ethyl)-phosphonic acid diethyl ester
CID 85425072
N-phenylmethoxycarbonyltrifluoromethylketenimine
CID 129810430
benzyl (1E)-N-(trifluoromethyl)ethanimidate
CID 176438467
2,2,2-trifluoroethyl (E)-N-(trifluoromethyl)benzenecarboximidate
CID 176438468
Sodium chloro(phenylmethoxycarbonyl)azanide
CID 10976670

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate?
The IUPAC name of benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate (CID 72970072) is benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate.
What is the SMILES notation for benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate?
The canonical SMILES for benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate is O=C(N=C(Cl)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate?
The InChIKey is ZJBOPQFIEWNUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO2/c11-8(10(12,13)14)15-9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate?
benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate has a molecular weight of 265.62 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-chloro-2,2,2-trifluoroethylidene)carbamate is sourced from PubChem (CID 72970072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).