N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide

C17H18BrF3N2O2 — CID 167417809

IUPACN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)C(F)(F)F)C2(C)C)cc1Br
InChIInChI=1S/C17H18BrF3N2O2/c1-15(2)12(23-14(24)17(19,20)21)16(3,4)13(15)25-9-6-7-11(22-5)10(18)8-9/h6-8,12-13H,1-4H3,(H,23,24)
InChIKeyRMKAMHAQTVJVFS-UHFFFAOYSA-N
MW419.24 g/mol
LogP4.86
Rot. Bonds3

About N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide

N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide (PubChem CID 167417809) has the molecular formula C17H18BrF3N2O2 and a molecular weight of 419.24 g/mol. Its IUPAC name is N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide
PubChem CID167417809
Molecular FormulaC17H18BrF3N2O2
Molecular Weight419.24 g/mol
Exact Mass418.05
IUPAC NameN-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)C(F)(F)F)C2(C)C)cc1Br
InChIInChI=1S/C17H18BrF3N2O2/c1-15(2)12(23-14(24)17(19,20)21)16(3,4)13(15)25-9-6-7-11(22-5)10(18)8-9/h6-8,12-13H,1-4H3,(H,23,24)
InChIKeyRMKAMHAQTVJVFS-UHFFFAOYSA-N
XLogP4.86
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 167417892
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
2-[3-[[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]methyl]oxetan-3-yl]ethyl 4-methylbenzenesulfonate
CID 164845088
6-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,8-dihydro-1,6-naphthyridin-5-one
CID 167417828
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
tert-butyl (3S,5R)-4-[6-[4-[[3-[4-isocyano-3-(trifluoromethyl)phenoxy]-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenyl]hexyl]-3,5-dimethylpiperazine-1-carboxylate
CID 153467052
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
CID 140860999
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide (CID 167417809) is N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)C(F)(F)F)C2(C)C)cc1Br.
What is the InChIKey of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide?
The InChIKey is RMKAMHAQTVJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF3N2O2/c1-15(2)12(23-14(24)17(19,20)21)16(3,4)13(15)25-9-6-7-11(22-5)10(18)8-9/h6-8,12-13H,1-4H3,(H,23,24).
What are the key properties of N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide?
N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide has a molecular weight of 419.24 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167417809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).