[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid

C16H17Cl2F3N2O3 — CID 87889070

IUPAC[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CNC(=O)O)(CN(C)C(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2F3N2O3/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)
InChIKeyPGVKNRBLMIAPDB-UHFFFAOYSA-N
MW413.22 g/mol
LogP4.10
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid

[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid (PubChem CID 87889070) has the molecular formula C16H17Cl2F3N2O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
PubChem CID87889070
Molecular FormulaC16H17Cl2F3N2O3
Molecular Weight413.22 g/mol
Exact Mass412.06
IUPAC Name[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid
SMILESC=CCC(CNC(=O)O)(CN(C)C(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2F3N2O3/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)
InChIKeyPGVKNRBLMIAPDB-UHFFFAOYSA-N
XLogP4.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenethyl)-2,2,2-trifluoroacetamide
CID 57692457
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942337
[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
[2-[[(2-Chloro-2,2-difluoroacetyl)-methylamino]methyl]-2-(3,4-dichlorophenyl)pent-4-enyl]carbamic acid
CID 23117630
2-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethylamino]-3,3,3-trifluoro-N,N-dimethylpropanamide
CID 46244219
N-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-2,2,2-trifluoroacetamide
CID 46244924
N-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-2,2,2-trifluoro-N-methylacetamide
CID 57741626
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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid (CID 87889070) is [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid is C=CCC(CNC(=O)O)(CN(C)C(=O)C(F)(F)F)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
The InChIKey is PGVKNRBLMIAPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O3/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-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid?
[2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid has a molecular weight of 413.22 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enyl]carbamic acid is sourced from PubChem (CID 87889070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).