3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline

C10H9BrF3NO — CID 107336373

IUPAC3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
SMILESC=CCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF3NO/c1-2-5-15-7-3-4-9(8(11)6-7)16-10(12,13)14/h2-4,6,15H,1,5H2
InChIKeyHZORIBVIYPSASF-UHFFFAOYSA-N
MW296.09 g/mol
LogP3.95
Rot. Bonds4

About 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline

3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline (PubChem CID 107336373) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
PubChem CID107336373
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
SMILESC=CCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H9BrF3NO/c1-2-5-15-7-3-4-9(8(11)6-7)16-10(12,13)14/h2-4,6,15H,1,5H2
InChIKeyHZORIBVIYPSASF-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
CID 107336309
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline (CID 107336373) is 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline is C=CCNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline?
The InChIKey is HZORIBVIYPSASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c1-2-5-15-7-3-4-9(8(11)6-7)16-10(12,13)14/h2-4,6,15H,1,5H2.
What are the key properties of 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline?
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline has a molecular weight of 296.09 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).