tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate

C16H21F2NO2 — CID 170490285

IUPACtert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1c(C=CCCNC(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C16H21F2NO2/c1-11-12(8-9-13(17)14(11)18)7-5-6-10-19-15(20)21-16(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,19,20)
InChIKeyMWNUHVGSKYSHJK-UHFFFAOYSA-N
MW297.35 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate

tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate (PubChem CID 170490285) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
PubChem CID170490285
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
SMILESCc1c(C=CCCNC(=O)OC(C)(C)C)ccc(F)c1F
InChIInChI=1S/C16H21F2NO2/c1-11-12(8-9-13(17)14(11)18)7-5-6-10-19-15(20)21-16(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,19,20)
InChIKeyMWNUHVGSKYSHJK-UHFFFAOYSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 54.20
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-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2,6-difluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490190
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(2-fluoro-6-formylphenyl)but-3-enyl]carbamate
CID 170490341

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate (CID 170490285) is tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate is Cc1c(C=CCCNC(=O)OC(C)(C)C)ccc(F)c1F.
What is the InChIKey of tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate?
The InChIKey is MWNUHVGSKYSHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-11-12(8-9-13(17)14(11)18)7-5-6-10-19-15(20)21-16(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate?
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate has a molecular weight of 297.35 g/mol, XLogP of 4.20, 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-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170490285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).