(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol

C17H27FN2O — CID 130452177

IUPAC(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol
SMILESC=N/C(=C\NC[C@H]1CC=CCC1C)[C@H]1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C17H27FN2O/c1-12-5-3-4-6-14(12)10-20-11-16(19-2)13-7-8-17(21)15(18)9-13/h3-4,11-15,17,20-21H,2,5-10H2,1H3/b16-11-/t12?,13-,14+,15-,17-/m0/s1
InChIKeyUSJCGIPMGVWNSM-DPRJPOSWSA-N
MW294.41 g/mol
LogP3.22
Rot. Bonds5

About (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol

(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol (PubChem CID 130452177) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol
PubChem CID130452177
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol
SMILESC=N/C(=C\NC[C@H]1CC=CCC1C)[C@H]1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C17H27FN2O/c1-12-5-3-4-6-14(12)10-20-11-16(19-2)13-7-8-17(21)15(18)9-13/h3-4,11-15,17,20-21H,2,5-10H2,1H3/b16-11-/t12?,13-,14+,15-,17-/m0/s1
InChIKeyUSJCGIPMGVWNSM-DPRJPOSWSA-N
XLogP3.22
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol?
The IUPAC name of (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol (CID 130452177) is (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol is C=N/C(=C\NC[C@H]1CC=CCC1C)[C@H]1CC[C@H](O)[C@@H](F)C1.
What is the InChIKey of (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol?
The InChIKey is USJCGIPMGVWNSM-DPRJPOSWSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-12-5-3-4-6-14(12)10-20-11-16(19-2)13-7-8-17(21)15(18)9-13/h3-4,11-15,17,20-21H,2,5-10H2,1H3/b16-11-/t12?,13-,14+,15-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol?
(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol has a molecular weight of 294.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol is sourced from PubChem (CID 130452177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).