2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine

C16H19BrF3N — CID 45281893

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
SMILESNC(CC1CC2CCC1C2)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H19BrF3N/c17-14-4-3-12(16(18,19)20)8-13(14)15(21)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,15H,1-2,5-7,21H2
InChIKeyYWLPKQAXZPOAFS-UHFFFAOYSA-N
MW362.23 g/mol
LogP5.29
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine

2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine (PubChem CID 45281893) has the molecular formula C16H19BrF3N and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
PubChem CID45281893
Molecular FormulaC16H19BrF3N
Molecular Weight362.23 g/mol
Exact Mass361.07
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
SMILESNC(CC1CC2CCC1C2)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C16H19BrF3N/c17-14-4-3-12(16(18,19)20)8-13(14)15(21)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,15H,1-2,5-7,21H2
InChIKeyYWLPKQAXZPOAFS-UHFFFAOYSA-N
XLogP5.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.23
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethanamine
CID 171226771
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 115853955
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(oxan-4-yl)ethanamine
CID 115846640
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-difluorophenyl)ethanamine
CID 43197828
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorophenyl)ethanamine
CID 43167287
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-bromothiophen-2-yl)ethanamine
CID 80535161
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine (CID 45281893) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine is NC(CC1CC2CCC1C2)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is YWLPKQAXZPOAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF3N/c17-14-4-3-12(16(18,19)20)8-13(14)15(21)7-11-6-9-1-2-10(11)5-9/h3-4,8-11,15H,1-2,5-7,21H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine?
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 362.23 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 45281893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).