2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol

C14H10BrF3N2O4 — CID 171251273

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H10BrF3N2O4/c15-8-5-10(13(21)11(6-8)20(22)23)12(19)7-1-3-9(4-2-7)24-14(16,17)18/h1-6,12,21H,19H2/t12-/m1/s1
InChIKeyFUTZNNOTPWSJID-GFCCVEGCSA-N
MW407.14 g/mol
LogP4.01
Rot. Bonds4

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol (PubChem CID 171251273) has the molecular formula C14H10BrF3N2O4 and a molecular weight of 407.14 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
PubChem CID171251273
Molecular FormulaC14H10BrF3N2O4
Molecular Weight407.14 g/mol
Exact Mass405.98
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H10BrF3N2O4/c15-8-5-10(13(21)11(6-8)20(22)23)12(19)7-1-3-9(4-2-7)24-14(16,17)18/h1-6,12,21H,19H2/t12-/m1/s1
InChIKeyFUTZNNOTPWSJID-GFCCVEGCSA-N
XLogP4.01
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.14
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-methyl-3-nitrophenol
CID 171258660
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
CID 171246069
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2,3-difluorophenol
CID 171256466
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-chloro-6-fluorophenol
CID 171255948
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171245523
4-bromo-2-[(1S)-1,2-diaminoethyl]-6-nitrophenol;hydrochloride
CID 171214744

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol (CID 171251273) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol is N[C@H](c1ccc(OC(F)(F)F)cc1)c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol?
The InChIKey is FUTZNNOTPWSJID-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H10BrF3N2O4/c15-8-5-10(13(21)11(6-8)20(22)23)12(19)7-1-3-9(4-2-7)24-14(16,17)18/h1-6,12,21H,19H2/t12-/m1/s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol has a molecular weight of 407.14 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 171251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).