5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline

C13H16BrF3N2 — CID 106026915

IUPAC5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCN1CCCC1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2/c1-19-6-2-3-10(19)8-18-12-7-9(14)4-5-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyPQHXMQNIGPJEHX-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.97
Rot. Bonds3

About 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline

5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 106026915) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID106026915
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCN1CCCC1CNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H16BrF3N2/c1-19-6-2-3-10(19)8-18-12-7-9(14)4-5-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3
InChIKeyPQHXMQNIGPJEHX-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
CID 107414090
2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 63038399
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
2,5-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962534
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 113227180
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline (CID 106026915) is 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline is CN1CCCC1CNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is PQHXMQNIGPJEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c1-19-6-2-3-10(19)8-18-12-7-9(14)4-5-11(12)13(15,16)17/h4-5,7,10,18H,2-3,6,8H2,1H3.
What are the key properties of 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 337.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106026915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).