N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine

C17H19F3N2O2 — CID 7342345

IUPACN-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)13-1-2-14(15(8-13)22(23)24)21-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,16,21H,3-7H2
InChIKeyMWFUEFWSCUWPNP-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.85
Rot. Bonds3

About N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine

N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine (PubChem CID 7342345) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
PubChem CID7342345
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC NameN-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19F3N2O2/c18-17(19,20)13-1-2-14(15(8-13)22(23)24)21-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,16,21H,3-7H2
InChIKeyMWFUEFWSCUWPNP-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4546008
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
N-(2-adamantyl)-7-(trifluoromethyl)quinolin-4-amine
CID 175308756
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 98649783
N-(2-methyl-5-nitrophenyl)adamantan-2-amine
CID 43718569
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 4540398

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine?
The IUPAC name of N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine (CID 7342345) is N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine?
The canonical SMILES for N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine?
The InChIKey is MWFUEFWSCUWPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c18-17(19,20)13-1-2-14(15(8-13)22(23)24)21-16-11-4-9-3-10(6-11)7-12(16)5-9/h1-2,8-12,16,21H,3-7H2.
What are the key properties of N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine?
N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine has a molecular weight of 340.35 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethyl)phenyl]adamantan-2-amine is sourced from PubChem (CID 7342345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).