(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine

C14H21F3N4 — CID 129352549

IUPAC(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCn1ccnc1CN(CC(F)(F)F)[C@H]1CC12CCNCC2
InChIInChI=1S/C14H21F3N4/c1-20-7-6-19-12(20)9-21(10-14(15,16)17)11-8-13(11)2-4-18-5-3-13/h6-7,11,18H,2-5,8-10H2,1H3/t11-/m0/s1
InChIKeyUVXNHVTWKQBWRR-NSHDSACASA-N
MW302.34 g/mol
LogP1.93
Rot. Bonds4

About (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine

(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 129352549) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID129352549
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC Name(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine
SMILESCn1ccnc1CN(CC(F)(F)F)[C@H]1CC12CCNCC2
InChIInChI=1S/C14H21F3N4/c1-20-7-6-19-12(20)9-21(10-14(15,16)17)11-8-13(11)2-4-18-5-3-13/h6-7,11,18H,2-5,8-10H2,1H3/t11-/m0/s1
InChIKeyUVXNHVTWKQBWRR-NSHDSACASA-N
XLogP1.93
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,3-dichloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845220
N-[(1-methylimidazol-2-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 154793432
N-[(1-methylimidazol-2-yl)methyl]-N-[(4-methyl-3-pyridinyl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845200
(2R)-N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 129476402
N-[(3-chloro-2-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 128994458
N-[(2,3-dimethylphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 128991950
N-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845248
N-[2-[6-azaspiro[2.5]octan-2-yl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]ethanesulfonamide;hydrochloride
CID 154753859
N-[2-(2,6-dimethylphenoxy)ethyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120967056
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]-6-azaspiro[2.5]octan-2-amine
CID 120845188
N-[(1-methylimidazol-2-yl)methyl]-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845181
N-[(1-ethylimidazol-2-yl)methyl]-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-6-azaspiro[2.5]octan-2-amine;hydrochloride
CID 120845311

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine (CID 129352549) is (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine is Cn1ccnc1CN(CC(F)(F)F)[C@H]1CC12CCNCC2.
What is the InChIKey of (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is UVXNHVTWKQBWRR-NSHDSACASA-N. The full InChI is InChI=1S/C14H21F3N4/c1-20-7-6-19-12(20)9-21(10-14(15,16)17)11-8-13(11)2-4-18-5-3-13/h6-7,11,18H,2-5,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine?
(2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 302.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1-methylimidazol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 129352549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).