(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine

C14H11F3N2O3 — CID 171245523

IUPAC(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-12-6-4-9(5-7-12)13(18)10-2-1-3-11(8-10)19(20)21/h1-8,13H,18H2/t13-/m1/s1
InChIKeyZSJAIYRTFXWVQR-CYBMUJFWSA-N
MW312.25 g/mol
LogP3.54
Rot. Bonds4

About (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine

(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171245523) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171245523
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
SMILESN[C@H](c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-12-6-4-9(5-7-12)13(18)10-2-1-3-11(8-10)19(20)21/h1-8,13H,18H2/t13-/m1/s1
InChIKeyZSJAIYRTFXWVQR-CYBMUJFWSA-N
XLogP3.54
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
3-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171245719
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242513
(1S)-2,2,3,3,3-pentafluoro-1-(3-nitrophenyl)propan-1-amine;hydrochloride
CID 171311370
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol
CID 171245554
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
(S)-(4,5-dimethoxy-2-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171244129
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845
(R)-(4-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171245927
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4-bromo-6-nitrophenol
CID 171251273

Frequently Asked Questions

What is the IUPAC name of (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine (CID 171245523) is (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine is N[C@H](c1ccc(OC(F)(F)F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is ZSJAIYRTFXWVQR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)22-12-6-4-9(5-7-12)13(18)10-2-1-3-11(8-10)19(20)21/h1-8,13H,18H2/t13-/m1/s1.
What are the key properties of (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine?
(R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 312.25 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171245523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).