2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline

C14H11Br2F3N2O — CID 171246069

IUPAC2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11Br2F3N2O/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12H,20-21H2/t12-/m1/s1
InChIKeyDXDKXFDYUPMGGP-GFCCVEGCSA-N
MW440.06 g/mol
LogP4.74
Rot. Bonds3

About 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline

2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline (PubChem CID 171246069) has the molecular formula C14H11Br2F3N2O and a molecular weight of 440.06 g/mol. Its IUPAC name is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline.

Molecular Properties

Compound Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
PubChem CID171246069
Molecular FormulaC14H11Br2F3N2O
Molecular Weight440.06 g/mol
Exact Mass437.92
IUPAC Name2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline
SMILESNc1c(Br)cc(Br)cc1[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11Br2F3N2O/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12H,20-21H2/t12-/m1/s1
InChIKeyDXDKXFDYUPMGGP-GFCCVEGCSA-N
XLogP4.74
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.06
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(S)-(2,5-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244775
(S)-(2-bromo-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240548
(S)-[2-bromo-5-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242075
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromophenol;hydrochloride
CID 171247977
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289
(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-bromophenol
CID 171247817
6-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-2,3-difluorophenol;hydrochloride
CID 171257942
(R)-(4-bromothiophen-2-yl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245706
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-bromo-4-hydroxybenzoic acid
CID 171258148

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline?
The IUPAC name of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline (CID 171246069) is 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline.
What is the SMILES notation for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline?
The canonical SMILES for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline is Nc1c(Br)cc(Br)cc1[C@H](N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline?
The InChIKey is DXDKXFDYUPMGGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H11Br2F3N2O/c15-8-5-10(13(21)11(16)6-8)12(20)7-1-3-9(4-2-7)22-14(17,18)19/h1-6,12H,20-21H2/t12-/m1/s1.
What are the key properties of 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline?
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline has a molecular weight of 440.06 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-dibromoaniline is sourced from PubChem (CID 171246069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).