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

C16H17Cl3F2N2O3 — CID 23117630

IUPAC[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
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)
InChIKeyDPVNBMAPTKJYHM-UHFFFAOYSA-N
MW429.68 g/mol
LogP4.36
Rot. Bonds8

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

[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid (PubChem CID 23117630) has the molecular formula C16H17Cl3F2N2O3 and a molecular weight of 429.68 g/mol. Its IUPAC name is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid.

Molecular Properties

Compound Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
PubChem CID23117630
Molecular FormulaC16H17Cl3F2N2O3
Molecular Weight429.68 g/mol
Exact Mass428.03
IUPAC Name[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
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)
InChIKeyDPVNBMAPTKJYHM-UHFFFAOYSA-N
XLogP4.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.68
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4-oxobutyl]carbamic acid
CID 23117531
[2-(3,4-Dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-methylcarbamic acid
CID 23117568
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)-4,5-dihydroxypentyl]carbamic acid
CID 23117576
N-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 46244924
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654879
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654880
Tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 68654881
[4-[[(3-Chloro-3,3-difluoro-2-oxopropyl)amino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495924
Tert-butyl-[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 69495926
[4-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-4-(3,4-dichlorophenyl)-2,2-dimethylhept-6-en-3-yl]carbamic acid
CID 69495928
[1-[(2-Chloro-2,2-difluoroacetyl)-methylamino]-2-(3,4-dichlorophenyl)pent-4-en-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 69495931
[4-(3,4-Dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]hept-6-en-3-yl]carbamic acid
CID 69495982

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The IUPAC name of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid (CID 23117630) is [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid.
What is the SMILES notation for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The canonical SMILES for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid is C=CCC(CNC(=O)O)(CN(C)C(=O)C(F)(F)Cl)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
The InChIKey is DPVNBMAPTKJYHM-UHFFFAOYSA-N. 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).
What are the key properties of [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid?
[2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid has a molecular weight of 429.68 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid is sourced from PubChem (CID 23117630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).