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

C19H12BrF9N2 — CID 86615049

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESCc1cc(Br)c(CN(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(9-30)7-11-3-13(17(21,22)23)6-14(4-11)18(24,25)26/h2-6H,7-8H2,1H3
InChIKeyDZLKQOLETQETCP-UHFFFAOYSA-N
MW519.21 g/mol
LogP7.30
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide (PubChem CID 86615049) has the molecular formula C19H12BrF9N2 and a molecular weight of 519.21 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide
PubChem CID86615049
Molecular FormulaC19H12BrF9N2
Molecular Weight519.21 g/mol
Exact Mass518.00
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESCc1cc(Br)c(CN(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(9-30)7-11-3-13(17(21,22)23)6-14(4-11)18(24,25)26/h2-6H,7-8H2,1H3
InChIKeyDZLKQOLETQETCP-UHFFFAOYSA-N
XLogP7.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2-Bromo-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)benzyl)cyanamide
CID 58966526
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
(Z)-8-bromo-5-(4-fluorophenyl)-2-methyl-2,3-dihydro-1H-benzo[c]azepine
CID 66965181
5-Bromo-2-[3-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydroisoquinoline
CID 67187345
N-[(4-bromonaphthalen-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 67188581
1-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 71166809
[1-[3,5-Bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide
CID 87265004
2-Bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
CID 87765486
N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-methyl-3,5-bis(trifluoromethyl)aniline
CID 91290612
(E)-3-(4-bromophenyl)-N-methyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)prop-2-en-1-amine
CID 102593977
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433360

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide (CID 86615049) is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide is Cc1cc(Br)c(CN(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The InChIKey is DZLKQOLETQETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF9N2/c1-10-2-16(20)12(5-15(10)19(27,28)29)8-31(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]cyanamide?
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]cyanamide has a molecular weight of 519.21 g/mol, XLogP of 7.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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]cyanamide is sourced from PubChem (CID 86615049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).