3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline

C12H14BrF3N2 — CID 150670397

IUPAC3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline
SMILESNc1cc(Br)cc(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2/c13-9-4-8(5-10(17)6-9)7-18-3-1-2-11(18)12(14,15)16/h4-6,11H,1-3,7,17H2/t11-/m0/s1
InChIKeyJFTIMMSOQAXXHX-NSHDSACASA-N
MW323.16 g/mol
LogP3.56
Rot. Bonds2

About 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline

3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline (PubChem CID 150670397) has the molecular formula C12H14BrF3N2 and a molecular weight of 323.16 g/mol. Its IUPAC name is 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline
PubChem CID150670397
Molecular FormulaC12H14BrF3N2
Molecular Weight323.16 g/mol
Exact Mass322.03
IUPAC Name3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline
SMILESNc1cc(Br)cc(CN2CCC[C@H]2C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3N2/c13-9-4-8(5-10(17)6-9)7-18-3-1-2-11(18)12(14,15)16/h4-6,11H,1-3,7,17H2/t11-/m0/s1
InChIKeyJFTIMMSOQAXXHX-NSHDSACASA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline?
The IUPAC name of 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline (CID 150670397) is 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline.
What is the SMILES notation for 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline?
The canonical SMILES for 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline is Nc1cc(Br)cc(CN2CCC[C@H]2C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline?
The InChIKey is JFTIMMSOQAXXHX-NSHDSACASA-N. The full InChI is InChI=1S/C12H14BrF3N2/c13-9-4-8(5-10(17)6-9)7-18-3-1-2-11(18)12(14,15)16/h4-6,11H,1-3,7,17H2/t11-/m0/s1.
What are the key properties of 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline?
3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline has a molecular weight of 323.16 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]aniline is sourced from PubChem (CID 150670397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).