[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate

C19H12BrF9N2O — CID 141188513

IUPAC[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
SMILESCc1cc(Br)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC#N)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2O/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(32-9-30)7-11-3-13(17(21,22)23)6-14(4-11)18(24,25)26/h2-6H,7-8H2,1H3
InChIKeyHKQAFRRJESMPNO-UHFFFAOYSA-N
MW535.20 g/mol
LogP7.23
Rot. Bonds5

About [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate

[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate (PubChem CID 141188513) has the molecular formula C19H12BrF9N2O and a molecular weight of 535.20 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
PubChem CID141188513
Molecular FormulaC19H12BrF9N2O
Molecular Weight535.20 g/mol
Exact Mass534.00
IUPAC Name[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
SMILESCc1cc(Br)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC#N)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2O/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(32-9-30)7-11-3-13(17(21,22)23)6-14(4-11)18(24,25)26/h2-6H,7-8H2,1H3
InChIKeyHKQAFRRJESMPNO-UHFFFAOYSA-N
XLogP7.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.20
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
CID 58968617
N-(2-Bromo-4-methyl-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968728
2-(1-Bromonaphthalen-2-yl)-3,4-difluoro-1-methoxypiperidine
CID 67726777
(2-Bromo-4-methyl-5-(trifluoromethyl) benzyl) (3,5-bis(trifluoromethyl) benzyl) cyanamide
CID 86615049
[1-[3,5-Bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide
CID 87265004
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433360
N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433665
[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
CID 141188498
1-[2-bromo-4-methyl-6-(trifluoromethyl)phenyl]-N,N-dimethylmethanamine
CID 168089424
1-(4-bromo-2,5-dimethylphenyl)-N-methyl-1-(3,4,5-trifluorophenyl)methanamine
CID 64183800
1-(4-bromo-2,5-dimethylphenyl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 65099063
N-[(3-bromo-5-fluoro-2,4-dimethylphenyl)methyl]-N-methylhydroxylamine
CID 84806966

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate (CID 141188513) is [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate is Cc1cc(Br)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC#N)cc1C(F)(F)F.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The InChIKey is HKQAFRRJESMPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF9N2O/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(32-9-30)7-11-3-13(17(21,22)23)6-14(4-11)18(24,25)26/h2-6H,7-8H2,1H3.
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate has a molecular weight of 535.20 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate is sourced from PubChem (CID 141188513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).