1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine

C12H21F2N3 — CID 122082690

IUPAC1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine
SMILESN/C(=N\[C@H]1C[C@@H]1C(F)F)NC1CCCCCC1
InChIInChI=1S/C12H21F2N3/c13-11(14)9-7-10(9)17-12(15)16-8-5-3-1-2-4-6-8/h8-11H,1-7H2,(H3,15,16,17)/t9-,10-/m0/s1
InChIKeyASLSPBDRFFOHOF-UWVGGRQHSA-N
MW245.32 g/mol
LogP2.27
Rot. Bonds3

About 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine

1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine (PubChem CID 122082690) has the molecular formula C12H21F2N3 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine
PubChem CID122082690
Molecular FormulaC12H21F2N3
Molecular Weight245.32 g/mol
Exact Mass245.17
IUPAC Name1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine
SMILESN/C(=N\[C@H]1C[C@@H]1C(F)F)NC1CCCCCC1
InChIInChI=1S/C12H21F2N3/c13-11(14)9-7-10(9)17-12(15)16-8-5-3-1-2-4-6-8/h8-11H,1-7H2,(H3,15,16,17)/t9-,10-/m0/s1
InChIKeyASLSPBDRFFOHOF-UWVGGRQHSA-N
XLogP2.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-cycloheptyl-2-[(1R,2S)-2-cyclopropylcyclopropyl]guanidine
CID 122082390
1-cyclopentyl-2-(2-propan-2-ylcyclohexyl)guanidine
CID 78965822
1-cyclohexyl-2-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120671387
1-cyclopentyl-2-(2-methoxycyclopentyl)guanidine
CID 62362535
2-(2-benzylcyclopropyl)-1-cyclohexylguanidine
CID 119148315
2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide
CID 120663063
1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
CID 62364730
1-cyclopropyl-2-(2,3-dimethylcyclobutyl)guanidine
CID 130993715
2-[2-(3-chlorophenyl)cyclopropyl]-1-cyclohexylguanidine
CID 111818894
1-cyclohexyl-2-ethylguanidine
CID 18727697
1-cyclohexyl-2-(5-methylhexyl)guanidine
CID 79479082
1-N,2-N-dicyclohexylcyclopropane-1,2-dicarboxamide
CID 109132364

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine?
The IUPAC name of 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine (CID 122082690) is 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine?
The canonical SMILES for 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine is N/C(=N\[C@H]1C[C@@H]1C(F)F)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine?
The InChIKey is ASLSPBDRFFOHOF-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21F2N3/c13-11(14)9-7-10(9)17-12(15)16-8-5-3-1-2-4-6-8/h8-11H,1-7H2,(H3,15,16,17)/t9-,10-/m0/s1.
What are the key properties of 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine?
1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine has a molecular weight of 245.32 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[(1S,2S)-2-(difluoromethyl)cyclopropyl]guanidine is sourced from PubChem (CID 122082690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).