(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

C12H20F3N3O — CID 95295298

IUPAC(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-9-6-17-18(7-9)11(3)10(2)16-4-5-19-8-12(13,14)15/h6-7,10-11,16H,4-5,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyNNRVNECMPHCHSC-WDEREUQCSA-N
MW279.31 g/mol
LogP2.31
Rot. Bonds7

About (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine

(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (PubChem CID 95295298) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
PubChem CID95295298
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCCOCC(F)(F)F)c1
InChIInChI=1S/C12H20F3N3O/c1-9-6-17-18(7-9)11(3)10(2)16-4-5-19-8-12(13,14)15/h6-7,10-11,16H,4-5,8H2,1-3H3/t10-,11+/m0/s1
InChIKeyNNRVNECMPHCHSC-WDEREUQCSA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319042
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1-(2,4,6-trimethyl-3-pyridinyl)ethanamine
CID 63827120
(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
CID 95304965
1-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]cyclohexan-1-ol
CID 95614017
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
1-(5-methylthiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55151709
3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95614058
(2R)-1-(4-fluorophenoxy)-3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]propan-2-ol
CID 100844467

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine (CID 95295298) is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The canonical SMILES for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is Cc1cnn([C@H](C)[C@H](C)NCCOCC(F)(F)F)c1.
What is the InChIKey of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
The InChIKey is NNRVNECMPHCHSC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-9-6-17-18(7-9)11(3)10(2)16-4-5-19-8-12(13,14)15/h6-7,10-11,16H,4-5,8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine?
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine has a molecular weight of 279.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine is sourced from PubChem (CID 95295298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).