5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline

C14H12BrF2NO — CID 116788495

IUPAC5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cc(Br)ccc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C14H12BrF2NO/c15-11-6-7-13(12(18)8-11)19-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyVCDKXPJHBOJFDS-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.20
Rot. Bonds4

About 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline

5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline (PubChem CID 116788495) has the molecular formula C14H12BrF2NO and a molecular weight of 328.16 g/mol. Its IUPAC name is 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
PubChem CID116788495
Molecular FormulaC14H12BrF2NO
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline
SMILESNc1cc(Br)ccc1OCC(F)(F)c1ccccc1
InChIInChI=1S/C14H12BrF2NO/c15-11-6-7-13(12(18)8-11)19-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2
InChIKeyVCDKXPJHBOJFDS-UHFFFAOYSA-N
XLogP4.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.20
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

1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 102946387
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375
[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]methanamine
CID 116788441
5-bromo-2-(trifluoromethoxy)aniline
CID 2779367
4-amino-2-(2,2-difluoro-2-phenylethoxy)benzoic acid
CID 106954864
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
2-(2-amino-4-bromophenoxy)-N-benzylacetamide
CID 65429040
(1S)-1-[3-chloro-4-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 104893346
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
(1S)-1-[2-(2,2-difluoro-2-phenylethoxy)-4-fluorophenyl]ethanamine
CID 104893336

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline?
The IUPAC name of 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline (CID 116788495) is 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline.
What is the SMILES notation for 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline?
The canonical SMILES for 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline is Nc1cc(Br)ccc1OCC(F)(F)c1ccccc1.
What is the InChIKey of 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline?
The InChIKey is VCDKXPJHBOJFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2NO/c15-11-6-7-13(12(18)8-11)19-9-14(16,17)10-4-2-1-3-5-10/h1-8H,9,18H2.
What are the key properties of 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline?
5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline has a molecular weight of 328.16 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-difluoro-2-phenylethoxy)aniline is sourced from PubChem (CID 116788495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).