(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C16H16ClF3N2O5 — CID 171244129

IUPAC(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C16H15F3N2O5.ClH/c1-24-13-7-11(12(21(22)23)8-14(13)25-2)15(20)9-3-5-10(6-4-9)26-16(17,18)19;/h3-8,15H,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeySARHECKIQPZLPE-RSAXXLAASA-N
MW408.76 g/mol
LogP3.98
Rot. Bonds6

About (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride

(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 171244129) has the molecular formula C16H16ClF3N2O5 and a molecular weight of 408.76 g/mol. Its IUPAC name is (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
PubChem CID171244129
Molecular FormulaC16H16ClF3N2O5
Molecular Weight408.76 g/mol
Exact Mass408.07
IUPAC Name(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
SMILESCOc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C16H15F3N2O5.ClH/c1-24-13-7-11(12(21(22)23)8-14(13)25-2)15(20)9-3-5-10(6-4-9)26-16(17,18)19;/h3-8,15H,20H2,1-2H3;1H/t15-;/m0./s1
InChIKeySARHECKIQPZLPE-RSAXXLAASA-N
XLogP3.98
TPSA96.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-bromo-4,5-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245830
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
(4,5-dimethoxy-2-nitrophenyl)-(4-methoxyphenyl)methanol
CID 4598455
(R)-(3,4-dimethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171246015
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311935
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273
(S)-(5-bromo-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171240173
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
(R)-(5-chloro-2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171251371
(R)-(2-fluoro-3-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171248230
(S)-(2-bromo-5-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171241289

Frequently Asked Questions

What is the IUPAC name of (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The IUPAC name of (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 171244129) is (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride.
What is the SMILES notation for (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The canonical SMILES for (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is COc1cc([C@@H](N)c2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
The InChIKey is SARHECKIQPZLPE-RSAXXLAASA-N. The full InChI is InChI=1S/C16H15F3N2O5.ClH/c1-24-13-7-11(12(21(22)23)8-14(13)25-2)15(20)9-3-5-10(6-4-9)26-16(17,18)19;/h3-8,15H,20H2,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride?
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 408.76 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 171244129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).