(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol

C10H17FN2O — CID 134221017

IUPAC(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol
SMILES[H]/N=C/C(=N\CC)[C@H]1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C10H17FN2O/c1-2-13-9(6-12)7-3-4-10(14)8(11)5-7/h6-8,10,12,14H,2-5H2,1H3/b12-6+,13-9+/t7-,8-,10-/m0/s1
InChIKeyLAQFVNFVJWTEPI-UGAFODOQSA-N
MW200.26 g/mol
LogP1.60
Rot. Bonds3

About (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol

(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol (PubChem CID 134221017) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol
PubChem CID134221017
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol
SMILES[H]/N=C/C(=N\CC)[C@H]1CC[C@H](O)[C@@H](F)C1
InChIInChI=1S/C10H17FN2O/c1-2-13-9(6-12)7-3-4-10(14)8(11)5-7/h6-8,10,12,14H,2-5H2,1H3/b12-6+,13-9+/t7-,8-,10-/m0/s1
InChIKeyLAQFVNFVJWTEPI-UGAFODOQSA-N
XLogP1.60
TPSA56.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S)-2-fluoro-4-[(Z)-2-[[(1S)-6-methylcyclohex-3-en-1-yl]methylamino]-1-(methylideneamino)ethenyl]cyclohexan-1-ol
CID 130452177
2-fluoro-4-(2-methylprop-1-enyl)cyclohexan-1-ol
CID 123346169
2-(trimethyl-λ4-sulfanyl)ethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate
CID 126724013
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
1-cyclopropyl-N,2-diethylbutan-1-imine
CID 90905746
trans-(1R,2R)-4-tert-butyl-2-fluorocyclohexan-1-ol
CID 130452306
ethane;(2E)-3-N-ethyl-2-pentan-2-ylidenebutane-1,3-diimine
CID 153342660
1-cyclopentylethane-1,2-diimine
CID 154539742
2-N-propan-2-ylbutane-1,2-diimine
CID 123596480
(E)-1-cyclopropyl-N-ethyl-2,4-diiodobut-2-en-1-imine
CID 155017525
methane;2-trimethylsilylethyl 3-fluoro-4-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate;2-trimethylsilylethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 161115403
(1S,2S,4R)-2-fluoro-4-methylcyclopentan-1-ol
CID 176837705

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol?
The IUPAC name of (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol (CID 134221017) is (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol.
What is the SMILES notation for (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol?
The canonical SMILES for (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol is [H]/N=C/C(=N\CC)[C@H]1CC[C@H](O)[C@@H](F)C1.
What is the InChIKey of (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol?
The InChIKey is LAQFVNFVJWTEPI-UGAFODOQSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-2-13-9(6-12)7-3-4-10(14)8(11)5-7/h6-8,10,12,14H,2-5H2,1H3/b12-6+,13-9+/t7-,8-,10-/m0/s1.
What are the key properties of (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol?
(1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol has a molecular weight of 200.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-(N-ethyl-C-methanimidoylcarbonimidoyl)-2-fluorocyclohexan-1-ol is sourced from PubChem (CID 134221017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).