N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate

C16H16Cl3F2N2O3- — CID 23117629

IUPACN-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
SMILESC=CCC(CNC(=O)[O-])(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl3F2N2O3/c1-3-6-15(8-22-14(25)26,9-23(2)13(24)16(19,20)21)10-4-5-11(17)12(18)7-10/h3-5,7,22H,1,6,8-9H2,2H3,(H,25,26)/p-1
InChIKeyDPVNBMAPTKJYHM-UHFFFAOYSA-M
MW428.67 g/mol
LogP3.03
Rot. Bonds8

About N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate

N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate (PubChem CID 23117629) has the molecular formula C16H16Cl3F2N2O3- and a molecular weight of 428.67 g/mol. Its IUPAC name is N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate.

Molecular Properties

Compound NameN-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
PubChem CID23117629
Molecular FormulaC16H16Cl3F2N2O3-
Molecular Weight428.67 g/mol
Exact Mass427.02
IUPAC NameN-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate
SMILESC=CCC(CNC(=O)[O-])(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl3F2N2O3/c1-3-6-15(8-22-14(25)26,9-23(2)13(24)16(19,20)21)10-4-5-11(17)12(18)7-10/h3-5,7,22H,1,6,8-9H2,2H3,(H,25,26)/p-1
InChIKeyDPVNBMAPTKJYHM-UHFFFAOYSA-M
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952
N-[2-(3,4-dichlorophenyl)-2-(methylamino)pent-4-enyl]-3,3,3-trifluoro-N-methylpropanamide
CID 18761079
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
CID 135044392
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
[2-(3,4-dichlorophenyl)-1-[methyl(2-methylpropanoyl)amino]pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69496019
[2-(3,4-dichlorophenyl)-1-(methylamino)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid;oxalic acid
CID 69496041
(3,4-dichlorophenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[3,3-difluorobutanoyl(methyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 142995618
N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-[(2-methoxyphenyl)methyl]carbamate
CID 152759332
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 58696265
tert-butyl N-[2-(3,4-dichlorophenyl)-1-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutan-2-yl]-N-methylcarbamate
CID 58696334

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate?
The IUPAC name of N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate (CID 23117629) is N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate.
What is the SMILES notation for N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate?
The canonical SMILES for N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate is C=CCC(CNC(=O)[O-])(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate?
The InChIKey is DPVNBMAPTKJYHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17Cl3F2N2O3/c1-3-6-15(8-22-14(25)26,9-23(2)13(24)16(19,20)21)10-4-5-11(17)12(18)7-10/h3-5,7,22H,1,6,8-9H2,2H3,(H,25,26)/p-1.
What are the key properties of N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate?
N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate has a molecular weight of 428.67 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamate is sourced from PubChem (CID 23117629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).