6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride

C14H10BrClF5NO2 — CID 171257942

IUPAC6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C14H9BrF5NO2.ClH/c15-9-5-8(13(22)11(17)10(9)16)12(21)6-1-3-7(4-2-6)23-14(18,19)20;/h1-5,12,22H,21H2;1H/t12-;/m1./s1
InChIKeyIDZOQNNSPSOTLI-UTONKHPSSA-N
MW434.59 g/mol
LogP4.80
Rot. Bonds3

About 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride

6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride (PubChem CID 171257942) has the molecular formula C14H10BrClF5NO2 and a molecular weight of 434.59 g/mol. Its IUPAC name is 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride.

Molecular Properties

Compound Name6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
PubChem CID171257942
Molecular FormulaC14H10BrClF5NO2
Molecular Weight434.59 g/mol
Exact Mass432.95
IUPAC Name6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
SMILESCl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)c(F)c(F)c1O
InChIInChI=1S/C14H9BrF5NO2.ClH/c15-9-5-8(13(22)11(17)10(9)16)12(21)6-1-3-7(4-2-6)23-14(18,19)20;/h1-5,12,22H,21H2;1H/t12-;/m1./s1
InChIKeyIDZOQNNSPSOTLI-UTONKHPSSA-N
XLogP4.80
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-fluoro-3-methylphenol;hydrochloride
CID 171253436
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255988
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-fluorophenol;hydrochloride
CID 171239132
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride?
The IUPAC name of 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride (CID 171257942) is 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride.
What is the SMILES notation for 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride?
The canonical SMILES for 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride is Cl.N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)c(F)c(F)c1O.
What is the InChIKey of 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride?
The InChIKey is IDZOQNNSPSOTLI-UTONKHPSSA-N. The full InChI is InChI=1S/C14H9BrF5NO2.ClH/c15-9-5-8(13(22)11(17)10(9)16)12(21)6-1-3-7(4-2-6)23-14(18,19)20;/h1-5,12,22H,21H2;1H/t12-;/m1./s1.
What are the key properties of 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride?
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride has a molecular weight of 434.59 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride is sourced from PubChem (CID 171257942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).