[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate

C11H12ClFN2O2 — CID 5466258

IUPAC[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
SMILESCCC/C(Cl)=N\OC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12ClFN2O2/c1-2-3-10(12)15-17-11(16)14-9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,14,16)/b15-10+
InChIKeyOQUACCLBOWIBQX-XNTDXEJSSA-N
MW258.68 g/mol
LogP3.73
Rot. Bonds4

About [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate

[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate (PubChem CID 5466258) has the molecular formula C11H12ClFN2O2 and a molecular weight of 258.68 g/mol. Its IUPAC name is [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
PubChem CID5466258
Molecular FormulaC11H12ClFN2O2
Molecular Weight258.68 g/mol
Exact Mass258.06
IUPAC Name[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate
SMILESCCC/C(Cl)=N\OC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C11H12ClFN2O2/c1-2-3-10(12)15-17-11(16)14-9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,14,16)/b15-10+
InChIKeyOQUACCLBOWIBQX-XNTDXEJSSA-N
XLogP3.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-chlorobutylideneamino) N-(4-acetylphenyl)carbamate
CID 3716356
[(Z)-1-chloropropylideneamino] N-(4-methylphenyl)carbamate
CID 177405646
(1-chloropropylideneamino) N-(3-fluorophenyl)carbamate
CID 3826549
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867
[(2-oxo-1,2-diphenylethylidene)amino] N-(4-fluorophenyl)carbamate
CID 4279498
[(E)-(4-fluorophenyl)methylideneamino] N-(4-butoxyphenyl)carbamate
CID 20872751
N-[4-[[2-(4-fluoroanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836956
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
[(E)-(4-fluorophenyl)methylideneamino] N-(4-undecoxyphenyl)carbamate
CID 20872766
ethyl N-[4-[2-(4-fluorophenyl)ethynyl]phenyl]carbamate
CID 102582273
ethyl N-[4-[[(4-fluorobenzoyl)amino]carbamoyl]phenyl]carbamate
CID 9038153
[(E)-(2,4-difluorophenyl)methylideneamino] N-[4-(nonanoylamino)phenyl]carbamate
CID 20872681

Frequently Asked Questions

What is the IUPAC name of [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate?
The IUPAC name of [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate (CID 5466258) is [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate.
What is the SMILES notation for [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate?
The canonical SMILES for [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate is CCC/C(Cl)=N\OC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate?
The InChIKey is OQUACCLBOWIBQX-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H12ClFN2O2/c1-2-3-10(12)15-17-11(16)14-9-6-4-8(13)5-7-9/h4-7H,2-3H2,1H3,(H,14,16)/b15-10+.
What are the key properties of [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate?
[(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate has a molecular weight of 258.68 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chlorobutylideneamino] N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 5466258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).