3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol

C19H22F3N3O5 — CID 3334462

IUPAC3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol
SMILESCC(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H22F3N3O5/c1-10(17-5-11-2-12(6-17)8-18(26,7-11)9-17)23-16-14(24(27)28)3-13(19(20,21)22)4-15(16)25(29)30/h3-4,10-12,23,26H,2,5-9H2,1H3
InChIKeyBKGQDHJNBGUGPK-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.65
Rot. Bonds5

About 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol

3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol (PubChem CID 3334462) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol.

Molecular Properties

Compound Name3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol
PubChem CID3334462
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol
SMILESCC(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H22F3N3O5/c1-10(17-5-11-2-12(6-17)8-18(26,7-11)9-17)23-16-14(24(27)28)3-13(19(20,21)22)4-15(16)25(29)30/h3-4,10-12,23,26H,2,5-9H2,1H3
InChIKeyBKGQDHJNBGUGPK-UHFFFAOYSA-N
XLogP4.65
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.65
H-Bond Donors ≤ 52
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

2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
N-[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 124559492
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342
3-[1-[(6-methylpyrazin-2-yl)amino]ethyl]adamantan-1-ol
CID 134698853
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
N-[(1S)-1-(1-adamantyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9283324
(3R)-3-[2-bromo-6-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 121271765
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,6-dimethylpiperidin-1-amine
CID 71370897
(3S)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]azepan-2-one
CID 7179904

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol?
The IUPAC name of 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol (CID 3334462) is 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol.
What is the SMILES notation for 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol?
The canonical SMILES for 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol is CC(Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol?
The InChIKey is BKGQDHJNBGUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c1-10(17-5-11-2-12(6-17)8-18(26,7-11)9-17)23-16-14(24(27)28)3-13(19(20,21)22)4-15(16)25(29)30/h3-4,10-12,23,26H,2,5-9H2,1H3.
What are the key properties of 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol?
3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol has a molecular weight of 429.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-dinitro-4-(trifluoromethyl)anilino]ethyl]adamantan-1-ol is sourced from PubChem (CID 3334462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).