2-(1-aminoethyl)-6-chloro-3,4-difluorophenol

C8H8ClF2NO — CID 117296950

IUPAC2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
SMILESCC(N)c1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C8H8ClF2NO/c1-3(12)6-7(11)5(10)2-4(9)8(6)13/h2-3,13H,12H2,1H3
InChIKeyYMPHBVCCLPHXDU-UHFFFAOYSA-N
MW207.61 g/mol
LogP2.34
Rot. Bonds1

About 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol

2-(1-aminoethyl)-6-chloro-3,4-difluorophenol (PubChem CID 117296950) has the molecular formula C8H8ClF2NO and a molecular weight of 207.61 g/mol. Its IUPAC name is 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
PubChem CID117296950
Molecular FormulaC8H8ClF2NO
Molecular Weight207.61 g/mol
Exact Mass207.03
IUPAC Name2-(1-aminoethyl)-6-chloro-3,4-difluorophenol
SMILESCC(N)c1c(O)c(Cl)cc(F)c1F
InChIInChI=1S/C8H8ClF2NO/c1-3(12)6-7(11)5(10)2-4(9)8(6)13/h2-3,13H,12H2,1H3
InChIKeyYMPHBVCCLPHXDU-UHFFFAOYSA-N
XLogP2.34
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-2,3-difluorophenyl)ethanamine
CID 130512093
4-(1-aminoethyl)-2-chloro-3,5-difluorophenol
CID 84779943
2-(1-aminopropan-2-yl)-6-chloro-4-fluoro-3-methylphenol
CID 117310420
(1R)-1-(3-chloro-2,6-difluorophenyl)ethanamine
CID 130707834
2-(1-aminoethyl)-3,4-difluorophenol
CID 84654585
2-amino-2-(3-chloro-2,5,6-trifluorophenyl)ethanol
CID 117324265
4,5-difluoro-3-propan-2-ylbenzene-1,2-diol
CID 87961002
(1R)-1-(2,3-dichloro-6-fluorophenyl)ethanamine;hydrochloride
CID 171215578
4-(2-aminopropyl)-6-chloro-2,3-difluorophenol
CID 117317248
3-(1-amino-2-hydroxyethyl)-5-chloro-2-fluorobenzene-1,4-diol
CID 84788286
(1R,2S)-1-amino-1-(2,3,5,6-tetrafluorophenyl)propan-2-ol
CID 131565436
2-[(1R)-1-aminoethyl]-6-bromo-3,5-difluorophenol
CID 131053212

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol?
The IUPAC name of 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol (CID 117296950) is 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol.
What is the SMILES notation for 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol?
The canonical SMILES for 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol is CC(N)c1c(O)c(Cl)cc(F)c1F.
What is the InChIKey of 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol?
The InChIKey is YMPHBVCCLPHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF2NO/c1-3(12)6-7(11)5(10)2-4(9)8(6)13/h2-3,13H,12H2,1H3.
What are the key properties of 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol?
2-(1-aminoethyl)-6-chloro-3,4-difluorophenol has a molecular weight of 207.61 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-6-chloro-3,4-difluorophenol is sourced from PubChem (CID 117296950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).