benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate

C20H19F4NO3 — CID 170494966

IUPACbenzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(OC(F)(F)C(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H19F4NO3/c21-18(22)20(23,24)28-17-11-6-10-15(13-17)7-4-5-12-25-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13,18H,5,12,14H2,(H,25,26)
InChIKeyHDPAMWBGCLTWMQ-UHFFFAOYSA-N
MW397.37 g/mol
LogP5.25
Rot. Bonds9

About benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate (PubChem CID 170494966) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
PubChem CID170494966
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Namebenzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc(OC(F)(F)C(F)F)c1)OCc1ccccc1
InChIInChI=1S/C20H19F4NO3/c21-18(22)20(23,24)28-17-11-6-10-15(13-17)7-4-5-12-25-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13,18H,5,12,14H2,(H,25,26)
InChIKeyHDPAMWBGCLTWMQ-UHFFFAOYSA-N
XLogP5.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
CID 170494383
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
2-[2-fluoro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494554
benzyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493596
benzyl N-[4-[3-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494545

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate (CID 170494966) is benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate is O=C(NCCC=Cc1cccc(OC(F)(F)C(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate?
The InChIKey is HDPAMWBGCLTWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO3/c21-18(22)20(23,24)28-17-11-6-10-15(13-17)7-4-5-12-25-19(26)27-14-16-8-2-1-3-9-16/h1-4,6-11,13,18H,5,12,14H2,(H,25,26).
What are the key properties of benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate has a molecular weight of 397.37 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).