3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline

C8H5BrF5NO — CID 131408646

IUPAC3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF5NO/c9-5-2-3(15)1-4(8(12,13)14)6(5)16-7(10)11/h1-2,7H,15H2
InChIKeyLYSGGUGPPJRCMF-UHFFFAOYSA-N
MW306.03 g/mol
LogP3.65
Rot. Bonds2

About 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline

3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline (PubChem CID 131408646) has the molecular formula C8H5BrF5NO and a molecular weight of 306.03 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline
PubChem CID131408646
Molecular FormulaC8H5BrF5NO
Molecular Weight306.03 g/mol
Exact Mass304.95
IUPAC Name3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Br)c(OC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C8H5BrF5NO/c9-5-2-3(15)1-4(8(12,13)14)6(5)16-7(10)11/h1-2,7H,15H2
InChIKeyLYSGGUGPPJRCMF-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
CID 134625429
3,4-dibromo-5-(trifluoromethyl)aniline
CID 121228150
5-bromo-2-(difluoromethoxy)-4-(trifluoromethyl)aniline
CID 131404488
4-methoxy-3,5-bis(trifluoromethyl)aniline
CID 134640581
3,5-dibromo-4-(2,2,2-trifluoroethoxy)aniline
CID 60759570
2,4-dibromo-3-(difluoromethoxy)-6-(trifluoromethyl)pyridine
CID 118704019
3-bromo-4-(trifluoromethyl)aniline;hydrochloride
CID 71388900
3-chloro-4-methoxy-5-(trifluoromethyl)aniline
CID 131188893
1,3-dibromo-2-(difluoromethoxy)-5-(fluoromethoxy)benzene
CID 118807710
1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
2-[3-bromo-4-methoxy-5-(trifluoromethyl)phenyl]propan-1-amine
CID 117496682
4-[4-[4-amino-2,6-bis(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenoxy]-3,5-bis(trifluoromethyl)aniline
CID 18691975

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline (CID 131408646) is 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline is Nc1cc(Br)c(OC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline?
The InChIKey is LYSGGUGPPJRCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF5NO/c9-5-2-3(15)1-4(8(12,13)14)6(5)16-7(10)11/h1-2,7H,15H2.
What are the key properties of 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline?
3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline has a molecular weight of 306.03 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 131408646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).