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

C19H12BrF9N2 — CID 58968617

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
SMILES[C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)c(C)cc1Br
InChIInChI=1S/C19H12BrF9N2/c1-10-3-16(20)12(6-15(10)19(27,28)29)9-31(30-2)8-11-4-13(17(21,22)23)7-14(5-11)18(24,25)26/h3-7H,8-9H2,1H3
InChIKeyJOXRKBPKWDGTIK-UHFFFAOYSA-N
MW519.21 g/mol
LogP7.65
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (PubChem CID 58968617) has the molecular formula C19H12BrF9N2 and a molecular weight of 519.21 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
PubChem CID58968617
Molecular FormulaC19H12BrF9N2
Molecular Weight519.21 g/mol
Exact Mass518.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine
SMILES[C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)c(C)cc1Br
InChIInChI=1S/C19H12BrF9N2/c1-10-3-16(20)12(6-15(10)19(27,28)29)9-31(30-2)8-11-4-13(17(21,22)23)7-14(5-11)18(24,25)26/h3-7H,8-9H2,1H3
InChIKeyJOXRKBPKWDGTIK-UHFFFAOYSA-N
XLogP7.65
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-Bromo-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)benzyl)cyanamide
CID 58966526
N-(2-Bromo-4-methyl-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968728
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
(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
2-Bromo-3-(1,1-difluoroethyl)-6-(isocyanomethyl)naphthalene
CID 87765486
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433360
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433407
N-[(4-bromo-2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 137433665
1-[[4-(3-Bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 139437136
[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
CID 141188513

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine (CID 58968617) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is [C-]#[N+]N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)c(C)cc1Br.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
The InChIKey is JOXRKBPKWDGTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF9N2/c1-10-3-16(20)12(6-15(10)19(27,28)29)9-31(30-2)8-11-4-13(17(21,22)23)7-14(5-11)18(24,25)26/h3-7H,8-9H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine has a molecular weight of 519.21 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]-N-isocyanomethanamine is sourced from PubChem (CID 58968617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).