1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

C9H17F3IN3O — CID 119154457

IUPAC1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CC1)NCC(O)C(F)(F)F.I
InChIInChI=1S/C9H16F3N3O.HI/c1-13-8(14-4-6-2-3-6)15-5-7(16)9(10,11)12;/h6-7,16H,2-5H2,1H3,(H2,13,14,15);1H
InChIKeyCYUWFWDMISSSSZ-UHFFFAOYSA-N
MW367.15 g/mol
LogP1.10
Rot. Bonds4

About 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 119154457) has the molecular formula C9H17F3IN3O and a molecular weight of 367.15 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID119154457
Molecular FormulaC9H17F3IN3O
Molecular Weight367.15 g/mol
Exact Mass367.04
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1CC1)NCC(O)C(F)(F)F.I
InChIInChI=1S/C9H16F3N3O.HI/c1-13-8(14-4-6-2-3-6)15-5-7(16)9(10,11)12;/h6-7,16H,2-5H2,1H3,(H2,13,14,15);1H
InChIKeyCYUWFWDMISSSSZ-UHFFFAOYSA-N
XLogP1.10
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 51.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119154458
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-3-ethylpentyl]-2-methylguanidine
CID 111869570
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
2-methyl-1-prop-2-enyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119140570
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119134073
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111867413
1-(cyclopropylmethyl)-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111867329
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111867853

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 119154457) is 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is C/N=C(/NCC1CC1)NCC(O)C(F)(F)F.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is CYUWFWDMISSSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O.HI/c1-13-8(14-4-6-2-3-6)15-5-7(16)9(10,11)12;/h6-7,16H,2-5H2,1H3,(H2,13,14,15);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 367.15 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 119154457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).