N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide

C16H22FN3 — CID 120606046

IUPACN'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide
SMILESN/C(=N\[C@@H]1C[C@H]1c1cccc(F)c1)N1CCCCCC1
InChIInChI=1S/C16H22FN3/c17-13-7-5-6-12(10-13)14-11-15(14)19-16(18)20-8-3-1-2-4-9-20/h5-7,10,14-15H,1-4,8-9,11H2,(H2,18,19)/t14-,15+/m0/s1
InChIKeyAUKNXKZLTYFNKU-LSDHHAIUSA-N
MW275.37 g/mol
LogP2.87
Rot. Bonds2

About N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide

N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide (PubChem CID 120606046) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide
PubChem CID120606046
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC NameN'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide
SMILESN/C(=N\[C@@H]1C[C@H]1c1cccc(F)c1)N1CCCCCC1
InChIInChI=1S/C16H22FN3/c17-13-7-5-6-12(10-13)14-11-15(14)19-16(18)20-8-3-1-2-4-9-20/h5-7,10,14-15H,1-4,8-9,11H2,(H2,18,19)/t14-,15+/m0/s1
InChIKeyAUKNXKZLTYFNKU-LSDHHAIUSA-N
XLogP2.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

N'-[2-(3-fluorophenyl)cyclopropyl]morpholine-4-carboximidamide;hydroiodide
CID 119120458
N'-[2-(2,6-difluorophenyl)cyclopropyl]piperidine-1-carboximidamide
CID 111815372
N'-[2-(4-bromophenyl)cyclopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111096242
N'-[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]azetidine-1-carboximidamide
CID 122095835
N'-[(1R,2S)-2-(3-methoxyphenyl)cyclopropyl]-3-methylpiperidine-1-carboximidamide
CID 122097958
N'-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120606097
N'-[N'-(3-fluorophenyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 141426730
N'-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671238
4-pyrimidin-2-yl-N'-[(1R,2S)-2-(3,4,5-trifluorophenyl)cyclopropyl]piperazine-1-carboximidamide
CID 120671406
N'-[2-(2-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide
CID 111101079
4-(4-fluorophenyl)-N'-[2-(2-fluorophenyl)cyclopropyl]piperazine-1-carboximidamide
CID 111101089
N'-[(1R,2S)-2-(3-ethoxyphenyl)cyclopropyl]-2-methylmorpholine-4-carboximidamide
CID 120671174

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide?
The IUPAC name of N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide (CID 120606046) is N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide is N/C(=N\[C@@H]1C[C@H]1c1cccc(F)c1)N1CCCCCC1.
What is the InChIKey of N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide?
The InChIKey is AUKNXKZLTYFNKU-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H22FN3/c17-13-7-5-6-12(10-13)14-11-15(14)19-16(18)20-8-3-1-2-4-9-20/h5-7,10,14-15H,1-4,8-9,11H2,(H2,18,19)/t14-,15+/m0/s1.
What are the key properties of N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide?
N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide has a molecular weight of 275.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]azepane-1-carboximidamide is sourced from PubChem (CID 120606046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).