2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline

C13H15BrF3N — CID 114108414

IUPAC2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
SMILESCC1(CNc2ccc(C(F)(F)F)cc2Br)CCC1
InChIInChI=1S/C13H15BrF3N/c1-12(5-2-6-12)8-18-11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyKRUQZADANNTJQN-UHFFFAOYSA-N
MW322.17 g/mol
LogP5.07
Rot. Bonds3

About 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 114108414) has the molecular formula C13H15BrF3N and a molecular weight of 322.17 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID114108414
Molecular FormulaC13H15BrF3N
Molecular Weight322.17 g/mol
Exact Mass321.03
IUPAC Name2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
SMILESCC1(CNc2ccc(C(F)(F)F)cc2Br)CCC1
InChIInChI=1S/C13H15BrF3N/c1-12(5-2-6-12)8-18-11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyKRUQZADANNTJQN-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.17
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-N-[(3-methoxyoxolan-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 104762729
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
2-bromo-N-(2-piperidin-1-ylpropyl)-4-(trifluoromethyl)aniline
CID 115511527
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
2-bromo-N-(2-methylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 56636672
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
N-[2-bromo-4-(trifluoromethyl)phenyl]-3-methylpyrrolidin-3-amine
CID 107426040
2-bromo-N-(2-cyclopentyloxyethyl)-4-(trifluoromethyl)aniline
CID 115511700
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline (CID 114108414) is 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline is CC1(CNc2ccc(C(F)(F)F)cc2Br)CCC1.
What is the InChIKey of 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is KRUQZADANNTJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N/c1-12(5-2-6-12)8-18-11-4-3-9(7-10(11)14)13(15,16)17/h3-4,7,18H,2,5-6,8H2,1H3.
What are the key properties of 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 322.17 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 114108414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).