3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol

C8H10ClFN2O — CID 131010003

IUPAC3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
SMILESNC[C@H](N)c1c(Cl)ccc(F)c1O
InChIInChI=1S/C8H10ClFN2O/c9-4-1-2-5(10)8(13)7(4)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1
InChIKeyCTGFASJEKLEZLV-LURJTMIESA-N
MW204.63 g/mol
LogP1.14
Rot. Bonds2

About 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol

3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol (PubChem CID 131010003) has the molecular formula C8H10ClFN2O and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol.

Molecular Properties

Compound Name3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
PubChem CID131010003
Molecular FormulaC8H10ClFN2O
Molecular Weight204.63 g/mol
Exact Mass204.05
IUPAC Name3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
SMILESNC[C@H](N)c1c(Cl)ccc(F)c1O
InChIInChI=1S/C8H10ClFN2O/c9-4-1-2-5(10)8(13)7(4)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1
InChIKeyCTGFASJEKLEZLV-LURJTMIESA-N
XLogP1.14
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3,6-dichloro-2-fluorophenyl)ethane-1,2-diamine
CID 130692629
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 66517829
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-3-chloro-6-fluorophenol;hydrochloride
CID 171253460
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
3-chloro-2-[(1S)-1,2-diaminoethyl]phenol
CID 55277698
methyl (2S)-2-amino-2-(6-chloro-3-fluoro-2-hydroxyphenyl)acetate
CID 131423206
2-[(1R)-1-amino-2,2-difluoroethyl]-6-chloro-3-fluorophenol;hydrochloride
CID 171255857
2-bromo-3-chloro-6-[(1R)-1,2-diaminoethyl]phenol
CID 130863163
2-(6-chloro-3-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314963
3,5-dichloro-4-(1,2-diaminoethyl)phenol
CID 10100975
(1R)-1-(2,6-dichlorophenyl)ethane-1,2-diamine;hydrochloride
CID 171217423
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol?
The IUPAC name of 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol (CID 131010003) is 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol.
What is the SMILES notation for 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol?
The canonical SMILES for 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol is NC[C@H](N)c1c(Cl)ccc(F)c1O.
What is the InChIKey of 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol?
The InChIKey is CTGFASJEKLEZLV-LURJTMIESA-N. The full InChI is InChI=1S/C8H10ClFN2O/c9-4-1-2-5(10)8(13)7(4)6(12)3-11/h1-2,6,13H,3,11-12H2/t6-/m0/s1.
What are the key properties of 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol?
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol has a molecular weight of 204.63 g/mol, XLogP of 1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol is sourced from PubChem (CID 131010003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).