1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine

C20H28F6N4 — CID 134099520

IUPAC1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine
SMILESCC(C)(C)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C20H28F6N4/c1-18(2,3)11-28-17(30-16-7-5-4-6-15(16)27)29-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-10,15-16H,4-7,11,27H2,1-3H3,(H2,28,29,30)/t15-,16-/m0/s1
InChIKeyRAEQGWYZODRYHR-HOTGVXAUSA-N
MW438.46 g/mol
LogP5.40
Rot. Bonds3

About 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine

1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine (PubChem CID 134099520) has the molecular formula C20H28F6N4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine.

Molecular Properties

Compound Name1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine
PubChem CID134099520
Molecular FormulaC20H28F6N4
Molecular Weight438.46 g/mol
Exact Mass438.22
IUPAC Name1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine
SMILESCC(C)(C)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C20H28F6N4/c1-18(2,3)11-28-17(30-16-7-5-4-6-15(16)27)29-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-10,15-16H,4-7,11,27H2,1-3H3,(H2,28,29,30)/t15-,16-/m0/s1
InChIKeyRAEQGWYZODRYHR-HOTGVXAUSA-N
XLogP5.40
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-2,2-dimethylpropyl)-1-[3,5-bis(trifluoromethyl)phenyl]-3-cyclopentylguanidine
CID 134099414
1-[(1S,2S)-2-aminocyclohexyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-[3,5-bis(trifluoromethyl)phenyl]guanidine
CID 134099515
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-cyclopentyl-2-(2,2-dimethylpropyl)-3-(4-hydroxyphenyl)guanidine
CID 134121750
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
2-(2,2-dimethylpropyl)-1-(5-fluoro-2-hydroxyphenyl)-3-(2-methylcyclohexyl)guanidine
CID 134099594
N-[(1R,2S)-2-amino-4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]cyclohexanecarboxamide
CID 140543782
3-acetamido-N-[2-(aminomethyl)cyclopentyl]-5-(trifluoromethyl)benzamide
CID 119602942
1-(2-aminocyclopentyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 63251608
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]-3,5-dimethylbenzamide
CID 101341361
1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116701068

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine?
The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine (CID 134099520) is 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine.
What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine?
The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine is CC(C)(C)C/N=C(/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1N.
What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine?
The InChIKey is RAEQGWYZODRYHR-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28F6N4/c1-18(2,3)11-28-17(30-16-7-5-4-6-15(16)27)29-14-9-12(19(21,22)23)8-13(10-14)20(24,25)26/h8-10,15-16H,4-7,11,27H2,1-3H3,(H2,28,29,30)/t15-,16-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine?
1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine has a molecular weight of 438.46 g/mol, XLogP of 5.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-aminocyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-(2,2-dimethylpropyl)guanidine is sourced from PubChem (CID 134099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).