3-bromo-5-(2,2,2-trifluoroethyl)aniline

C8H7BrF3N — CID 20616110

IUPAC3-bromo-5-(2,2,2-trifluoroethyl)aniline
SMILESNc1cc(Br)cc(CC(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c9-6-1-5(2-7(13)3-6)4-8(10,11)12/h1-3H,4,13H2
InChIKeyYCOPMWCNHWMHGD-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.14
Rot. Bonds1

About 3-bromo-5-(2,2,2-trifluoroethyl)aniline

3-bromo-5-(2,2,2-trifluoroethyl)aniline (PubChem CID 20616110) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 3-bromo-5-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(2,2,2-trifluoroethyl)aniline
PubChem CID20616110
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name3-bromo-5-(2,2,2-trifluoroethyl)aniline
SMILESNc1cc(Br)cc(CC(F)(F)F)c1
InChIInChI=1S/C8H7BrF3N/c9-6-1-5(2-7(13)3-6)4-8(10,11)12/h1-3H,4,13H2
InChIKeyYCOPMWCNHWMHGD-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 103350409
3-(2,2,2-trifluoroethyl)aniline
CID 54595012
3-bromo-5-(tert-butylsulfinylmethyl)aniline
CID 103351396
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
3-bromo-5-fluoroaniline
CID 15020155
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CID 67818172
3-bromo-5-(propoxymethyl)aniline
CID 103350334
2-[(3-amino-5-bromophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 103349937
3-bromo-5-(propan-2-ylsulfinylmethyl)aniline
CID 103351412
1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one
CID 103350114
1,2,3-trichloro-5-(2,2,2-trifluoroethyl)benzene
CID 123950202

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 3-bromo-5-(2,2,2-trifluoroethyl)aniline (CID 20616110) is 3-bromo-5-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 3-bromo-5-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 3-bromo-5-(2,2,2-trifluoroethyl)aniline is Nc1cc(Br)cc(CC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(2,2,2-trifluoroethyl)aniline?
The InChIKey is YCOPMWCNHWMHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c9-6-1-5(2-7(13)3-6)4-8(10,11)12/h1-3H,4,13H2.
What are the key properties of 3-bromo-5-(2,2,2-trifluoroethyl)aniline?
3-bromo-5-(2,2,2-trifluoroethyl)aniline has a molecular weight of 254.05 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 20616110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).