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

C18H13BrF9N — CID 58968728

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCc1cc(Br)c(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF9N/c1-9-2-15(19)11(5-14(9)18(26,27)28)8-29-7-10-3-12(16(20,21)22)6-13(4-10)17(23,24)25/h2-6,29H,7-8H2,1H3
InChIKeyPJZSBEVNVRRXPG-UHFFFAOYSA-N
MW494.20 g/mol
LogP7.10
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine (PubChem CID 58968728) has the molecular formula C18H13BrF9N and a molecular weight of 494.20 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine
PubChem CID58968728
Molecular FormulaC18H13BrF9N
Molecular Weight494.20 g/mol
Exact Mass493.01
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine
SMILESCc1cc(Br)c(CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C18H13BrF9N/c1-9-2-15(19)11(5-14(9)18(26,27)28)8-29-7-10-3-12(16(20,21)22)6-13(4-10)17(23,24)25/h2-6,29H,7-8H2,1H3
InChIKeyPJZSBEVNVRRXPG-UHFFFAOYSA-N
XLogP7.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.20
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine with MolForge

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Related Compounds

7-Bromo-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 18414273
8-Bromo-6-methyl-1,2,3,4-tetrahydroisoquinoline
CID 81795377
[(4-Bromo-2,6-dimethylphenyl)methyl](methyl)amine hydrochloride
CID 137928429
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
(3,5-Bis-trifluoromethyl-benzyl)-(2-bromo-5-trifluoromethyl-benzyl)-amine
CID 58966440
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
[(4-Bromo-2,6-dimethylphenyl)methyl](methyl)amine
CID 59315074
5-Bromo-1-(4-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline
CID 59536272
N-[(4-bromophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 60700064

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine (CID 58968728) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine is Cc1cc(Br)c(CNCc2cc(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]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine?
The InChIKey is PJZSBEVNVRRXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF9N/c1-9-2-15(19)11(5-14(9)18(26,27)28)8-29-7-10-3-12(16(20,21)22)6-13(4-10)17(23,24)25/h2-6,29H,7-8H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-[[2-bromo-4-methyl-5-(trifluoromethyl)phenyl]methyl]methanamine has a molecular weight of 494.20 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 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]methanamine is sourced from PubChem (CID 58968728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).