2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol

C8H7ClF3NO — CID 130817305

IUPAC2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
SMILESN[C@@H](c1cc(Cl)cc(F)c1O)C(F)F
InChIInChI=1S/C8H7ClF3NO/c9-3-1-4(6(13)8(11)12)7(14)5(10)2-3/h1-2,6,8,14H,13H2/t6-/m0/s1
InChIKeyBMMFWDPBJRCQOC-LURJTMIESA-N
MW225.60 g/mol
LogP2.45
Rot. Bonds2

About 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol

2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol (PubChem CID 130817305) has the molecular formula C8H7ClF3NO and a molecular weight of 225.60 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
PubChem CID130817305
Molecular FormulaC8H7ClF3NO
Molecular Weight225.60 g/mol
Exact Mass225.02
IUPAC Name2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol
SMILESN[C@@H](c1cc(Cl)cc(F)c1O)C(F)F
InChIInChI=1S/C8H7ClF3NO/c9-3-1-4(6(13)8(11)12)7(14)5(10)2-3/h1-2,6,8,14H,13H2/t6-/m0/s1
InChIKeyBMMFWDPBJRCQOC-LURJTMIESA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.60
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
CID 171255924
6-[(1R)-1-amino-2,2-difluoroethyl]-2-chloro-3-fluorophenol
CID 130812665
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
2-[(S)-amino(cyclohexyl)methyl]-4-chloro-6-fluorophenol
CID 171255942
2-[(R)-amino(thiophen-2-yl)methyl]-4-chloro-6-fluorophenol
CID 131418873
(1R)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine
CID 130975304
1-(5-chloro-3-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817814
6-[(1S)-1-amino-2,2-difluoroethyl]-2,3-difluorophenol
CID 130817233
(1S)-2,2-difluoro-1-(2,3,5-trichlorophenyl)ethanamine;hydrochloride
CID 171251000
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol
CID 131197380
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
2-amino-6-[(1S)-1-amino-2,2-difluoroethyl]-3-fluorophenol;hydrochloride
CID 171257382

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol (CID 130817305) is 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol is N[C@@H](c1cc(Cl)cc(F)c1O)C(F)F.
What is the InChIKey of 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol?
The InChIKey is BMMFWDPBJRCQOC-LURJTMIESA-N. The full InChI is InChI=1S/C8H7ClF3NO/c9-3-1-4(6(13)8(11)12)7(14)5(10)2-3/h1-2,6,8,14H,13H2/t6-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol?
2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol has a molecular weight of 225.60 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2,2-difluoroethyl]-4-chloro-6-fluorophenol is sourced from PubChem (CID 130817305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).