[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide

C19H12BrF9N2 — CID 87265004

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide
SMILESCc1cc(Br)c(CC(NC#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2/c1-9-2-15(20)10(5-14(9)19(27,28)29)6-16(31-8-30)11-3-12(17(21,22)23)7-13(4-11)18(24,25)26/h2-5,7,16,31H,6H2,1H3
InChIKeyXJXHTUWVIHMMNB-UHFFFAOYSA-N
MW519.21 g/mol
LogP7.17
Rot. Bonds4

About [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide

[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide (PubChem CID 87265004) has the molecular formula C19H12BrF9N2 and a molecular weight of 519.21 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide
PubChem CID87265004
Molecular FormulaC19H12BrF9N2
Molecular Weight519.21 g/mol
Exact Mass518.00
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide
SMILESCc1cc(Br)c(CC(NC#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C19H12BrF9N2/c1-9-2-15(20)10(5-14(9)19(27,28)29)6-16(31-8-30)11-3-12(17(21,22)23)7-13(4-11)18(24,25)26/h2-5,7,16,31H,6H2,1H3
InChIKeyXJXHTUWVIHMMNB-UHFFFAOYSA-N
XLogP7.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 57.17
H-Bond Donors ≤ 51
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

1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43079351
1-[2-[1-[4-bromo-3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methylethanamine
CID 12149040
N-[[3-bromo-5-[(3-fluorophenyl)methyl]-4-methylphenyl]methyl]cyclopropanamine
CID 58170925
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
CID 58968617
Benzenemethanamine, 2-bromo-4-methyl-5-(trifluoromethyl)-
CID 58968640
N-(2-Bromo-4-methyl-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968728
5-Bromo-1-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 59536272
N-[(4-bromonaphthalen-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 67187033
(2-Bromo-5-trifluoromethyl-benzyl)-phenethyl-amine
CID 68614022
(2-Bromo-5-trifluoromethyl-benzyl)-indan-2-yl-amine
CID 68614833
1-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 71166809
(2-Bromo-4-methyl-5-(trifluoromethyl) benzyl) (3,5-bis(trifluoromethyl) benzyl) cyanamide
CID 86615049

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide (CID 87265004) is [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide is Cc1cc(Br)c(CC(NC#N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide?
The InChIKey is XJXHTUWVIHMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF9N2/c1-9-2-15(20)10(5-14(9)19(27,28)29)6-16(31-8-30)11-3-12(17(21,22)23)7-13(4-11)18(24,25)26/h2-5,7,16,31H,6H2,1H3.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide?
[1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide has a molecular weight of 519.21 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]ethyl]cyanamide is sourced from PubChem (CID 87265004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).