4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline

C10H7BrF3NO — CID 103192759

IUPAC4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
SMILESC#CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c1-2-5-15-8-4-3-7(11)6-9(8)16-10(12,13)14/h1,3-4,6,15H,5H2
InChIKeyPERQAVRRORWNBP-UHFFFAOYSA-N
MW294.07 g/mol
LogP3.39
Rot. Bonds3

About 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline

4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline (PubChem CID 103192759) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
PubChem CID103192759
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
SMILESC#CCNc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C10H7BrF3NO/c1-2-5-15-8-4-3-7(11)6-9(8)16-10(12,13)14/h1,3-4,6,15H,5H2
InChIKeyPERQAVRRORWNBP-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-(prop-2-ynylamino)acetamide
CID 103193297
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 103193003
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
2-[4-bromo-2-(trifluoromethoxy)anilino]-N-propan-2-ylacetamide
CID 103193211
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethoxy)aniline
CID 103193082
3-[4-bromo-2-(trifluoromethoxy)anilino]-N-methylpropanamide
CID 103193272

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline (CID 103192759) is 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline is C#CCNc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline?
The InChIKey is PERQAVRRORWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO/c1-2-5-15-8-4-3-7(11)6-9(8)16-10(12,13)14/h1,3-4,6,15H,5H2.
What are the key properties of 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline?
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline has a molecular weight of 294.07 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103192759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).