benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate

C18H18F2N2O2 — CID 170494099

IUPACbenzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C18H18F2N2O2/c19-16-14(9-10-15(21)17(16)20)8-4-5-11-22-18(23)24-12-13-6-2-1-3-7-13/h1-4,6-10H,5,11-12,21H2,(H,22,23)
InChIKeyCMPCBLNBOLHDLL-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.88
Rot. Bonds6

About benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate

benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate (PubChem CID 170494099) has the molecular formula C18H18F2N2O2 and a molecular weight of 332.35 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
PubChem CID170494099
Molecular FormulaC18H18F2N2O2
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namebenzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate
SMILESNc1ccc(C=CCCNC(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C18H18F2N2O2/c19-16-14(9-10-15(21)17(16)20)8-4-5-11-22-18(23)24-12-13-6-2-1-3-7-13/h1-4,6-10H,5,11-12,21H2,(H,22,23)
InChIKeyCMPCBLNBOLHDLL-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(2,5-difluoro-4-formylphenyl)but-3-enyl]carbamate
CID 170494367
benzyl N-[4-(2-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170493581
benzyl N-[4-(2-fluorosulfonylphenyl)but-3-enyl]carbamate
CID 170494331
4,5-difluoro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494597
benzyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170494790
benzyl N-[4-(2,4-dihydroxyphenyl)but-3-enyl]carbamate
CID 170493606
benzyl N-[4-(4-amino-2,5-dichlorophenyl)but-3-enyl]carbamate
CID 170494092
2-[5-chloro-2-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]acetic acid
CID 170494560
N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]acetamide
CID 170488730
benzyl N-[4-[2-(aminomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170494025
benzyl N-[4-[2-(aminomethyl)phenyl]but-3-enyl]carbamate
CID 170493744
benzyl N-[4-(4-amino-2-fluoro-5-nitrophenyl)but-3-enyl]carbamate
CID 170494640

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate (CID 170494099) is benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate is Nc1ccc(C=CCCNC(=O)OCc2ccccc2)c(F)c1F.
What is the InChIKey of benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate?
The InChIKey is CMPCBLNBOLHDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2/c19-16-14(9-10-15(21)17(16)20)8-4-5-11-22-18(23)24-12-13-6-2-1-3-7-13/h1-4,6-10H,5,11-12,21H2,(H,22,23).
What are the key properties of benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate?
benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate has a molecular weight of 332.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-2,3-difluorophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170494099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).