2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H22F3N3O — CID 103370054

IUPAC2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESC[C@H](NCC(C(N)=NO)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H22F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h8-10,17,19H,2-7H2,1H3,(H2,16,18)/t8-,10?/m0/s1
InChIKeyMYWVNPILPCQMBQ-PEHGTWAWSA-N
MW281.32 g/mol
LogP2.47
Rot. Bonds5

About 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103370054) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103370054
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESC[C@H](NCC(C(N)=NO)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C12H22F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h8-10,17,19H,2-7H2,1H3,(H2,16,18)/t8-,10?/m0/s1
InChIKeyMYWVNPILPCQMBQ-PEHGTWAWSA-N
XLogP2.47
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370058
3-[[(1S)-1-cycloheptylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81391679
2-[(cyclohexylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369471
3-[[(1R)-1-cyclopentylethyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 81390297
3,3,3-trifluoro-N'-hydroxy-2-[(3-methylbutan-2-ylamino)methyl]propanimidamide
CID 103369461
3,3,3-trifluoro-N'-hydroxy-2-[[(2-hydroxycycloheptyl)amino]methyl]propanimidamide
CID 103370123
2-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103370101
2-(1-cyclopentylethylamino)-N'-hydroxyethanimidamide
CID 77029717
3,3,3-trifluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]propanimidamide
CID 103369627
3,3,3-trifluoro-N'-hydroxy-2-[(pent-4-yn-2-ylamino)methyl]propanimidamide
CID 103370179
3,3,3-trifluoro-N'-hydroxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]propanimidamide
CID 103370189
2-[[1-(diethylamino)propan-2-ylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369820

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103370054) is 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is C[C@H](NCC(C(N)=NO)C(F)(F)F)C1CCCCC1.
What is the InChIKey of 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MYWVNPILPCQMBQ-PEHGTWAWSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-8(9-5-3-2-4-6-9)17-7-10(11(16)18-19)12(13,14)15/h8-10,17,19H,2-7H2,1H3,(H2,16,18)/t8-,10?/m0/s1.
What are the key properties of 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 281.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-cyclohexylethyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103370054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).