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

C14H18BrF3N2 — CID 65485563

IUPAC4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCN1CCCC1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H18BrF3N2/c1-2-20-7-3-4-11(20)9-19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8,11,19H,2-4,7,9H2,1H3
InChIKeyBTMHOHGKIIZICO-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.36
Rot. Bonds4

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

4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 65485563) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID65485563
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCN1CCCC1CNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H18BrF3N2/c1-2-20-7-3-4-11(20)9-19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8,11,19H,2-4,7,9H2,1H3
InChIKeyBTMHOHGKIIZICO-UHFFFAOYSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 106026915
3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
CID 82800665
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
N'-(4-bromo-2-fluorophenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 124568281
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 28819878
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-3-amine
CID 104531544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline (CID 65485563) is 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline is CCN1CCCC1CNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is BTMHOHGKIIZICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-2-20-7-3-4-11(20)9-19-13-6-5-10(15)8-12(13)14(16,17)18/h5-6,8,11,19H,2-4,7,9H2,1H3.
What are the key properties of 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 351.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65485563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).