3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol

C8H8BrF2NO — CID 130988997

IUPAC3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
SMILESN[C@@H](c1cc(O)ccc1Br)C(F)F
InChIInChI=1S/C8H8BrF2NO/c9-6-2-1-4(13)3-5(6)7(12)8(10)11/h1-3,7-8,13H,12H2/t7-/m0/s1
InChIKeyNXHOQTBGFSQEPS-ZETCQYMHSA-N
MW252.06 g/mol
LogP2.42
Rot. Bonds2

About 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol

3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol (PubChem CID 130988997) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
PubChem CID130988997
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
SMILESN[C@@H](c1cc(O)ccc1Br)C(F)F
InChIInChI=1S/C8H8BrF2NO/c9-6-2-1-4(13)3-5(6)7(12)8(10)11/h1-3,7-8,13H,12H2/t7-/m0/s1
InChIKeyNXHOQTBGFSQEPS-ZETCQYMHSA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-1-amino-2,2-difluoroethyl]benzene-1,4-diol;hydrochloride
CID 171246703
3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
CID 131009992
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
CID 171223095
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
6-[(1R)-1-amino-2,2-difluoroethyl]-3-bromo-2-fluorophenol
CID 131150588
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
3-bromo-4-(difluoromethyl)phenol
CID 84688064
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
3-[(S)-amino(cyclopentyl)methyl]-4-bromophenol
CID 131272939
4-[(1R)-1-amino-2,2-difluoroethyl]phenol
CID 130707257

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol?
The IUPAC name of 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol (CID 130988997) is 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol.
What is the SMILES notation for 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol?
The canonical SMILES for 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol is N[C@@H](c1cc(O)ccc1Br)C(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol?
The InChIKey is NXHOQTBGFSQEPS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-6-2-1-4(13)3-5(6)7(12)8(10)11/h1-3,7-8,13H,12H2/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol?
3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol has a molecular weight of 252.06 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol is sourced from PubChem (CID 130988997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).