2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol

C9H10F4N2O — CID 66517829

IUPAC2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESNC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H10F4N2O/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(15)3-14/h1-2,6,16H,3,14-15H2/t6-/m0/s1
InChIKeyKPKGUEUVRCPFHL-LURJTMIESA-N
MW238.18 g/mol
LogP1.51
Rot. Bonds2

About 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol

2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol (PubChem CID 66517829) has the molecular formula C9H10F4N2O and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
PubChem CID66517829
Molecular FormulaC9H10F4N2O
Molecular Weight238.18 g/mol
Exact Mass238.07
IUPAC Name2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol
SMILESNC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O
InChIInChI=1S/C9H10F4N2O/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(15)3-14/h1-2,6,16H,3,14-15H2/t6-/m0/s1
InChIKeyKPKGUEUVRCPFHL-LURJTMIESA-N
XLogP1.51
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 51.51
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

2-[(1S)-1-amino-2-fluoroethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259092
2-[(1S)-1-amino-2-hydroxyethyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259080
2-[(1S)-1-aminopropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 131292479
2-[(1R)-1-amino-3-methylbut-3-enyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171259131
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-fluoro-3-(trifluoromethyl)phenol
CID 171259118
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
CID 66517650
ethyl (3R)-3-amino-2,2-difluoro-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255743
2-[(1S)-1-amino-2-hydroxyethyl]-6-chloro-3-(trifluoromethyl)phenol
CID 66515318
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol?
The IUPAC name of 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol (CID 66517829) is 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol is NC[C@H](N)c1c(C(F)(F)F)ccc(F)c1O.
What is the InChIKey of 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol?
The InChIKey is KPKGUEUVRCPFHL-LURJTMIESA-N. The full InChI is InChI=1S/C9H10F4N2O/c10-5-2-1-4(9(11,12)13)7(8(5)16)6(15)3-14/h1-2,6,16H,3,14-15H2/t6-/m0/s1.
What are the key properties of 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol?
2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol has a molecular weight of 238.18 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2-diaminoethyl]-6-fluoro-3-(trifluoromethyl)phenol is sourced from PubChem (CID 66517829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).