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

C9H16F3N3O — CID 119154458

IUPAC1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(/NCC1CC1)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/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)
InChIKeyPXNINYSBYSEHAB-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.48
Rot. Bonds4

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

1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 119154458) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID119154458
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESC/N=C(/NCC1CC1)NCC(O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/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)
InChIKeyPXNINYSBYSEHAB-UHFFFAOYSA-N
XLogP0.48
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.48
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

1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 119154457
1-(cyclobutylmethyl)-2-methyl-3-[[4-(trifluoromethyl)cyclohexyl]methyl]guanidine
CID 119140565
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
1-(cyclopropylmethyl)-3-[2-(dimethylamino)-3-ethylpentyl]-2-methylguanidine
CID 111869570
1-(cyclooctylmethyl)-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111869131
3-[(4-ethylcyclohexyl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901066
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
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-(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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 119154458) is 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is C/N=C(/NCC1CC1)NCC(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is PXNINYSBYSEHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/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).
What are the key properties of 1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-(cyclopropylmethyl)-2-methyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 239.24 g/mol, XLogP of 0.48, 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 is sourced from PubChem (CID 119154458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).