tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate

C15H19ClFNO2 — CID 170490014

IUPACtert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)20-14(19)18-9-5-4-6-11-7-8-13(17)12(16)10-11/h4,6-8,10H,5,9H2,1-3H3,(H,18,19)
InChIKeyKEBFONQQQGTAIQ-UHFFFAOYSA-N
MW299.77 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (PubChem CID 170490014) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
PubChem CID170490014
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Nametert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H19ClFNO2/c1-15(2,3)20-14(19)18-9-5-4-6-11-7-8-13(17)12(16)10-11/h4,6-8,10H,5,9H2,1-3H3,(H,18,19)
InChIKeyKEBFONQQQGTAIQ-UHFFFAOYSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170491804
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2-chloro-1,3-benzothiazol-6-yl)but-3-enyl]carbamate
CID 170490662
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate (CID 170490014) is tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
The InChIKey is KEBFONQQQGTAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-15(2,3)20-14(19)18-9-5-4-6-11-7-8-13(17)12(16)10-11/h4,6-8,10H,5,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate has a molecular weight of 299.77 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).