trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde

C7H10ClFO — CID 146647381

IUPACtrans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde
SMILESO=CC1CC[C@@H](Cl)C[C@H]1F
InChIInChI=1S/C7H10ClFO/c8-6-2-1-5(4-10)7(9)3-6/h4-7H,1-3H2/t5?,6-,7-/m1/s1
InChIKeyKBNCXLRKEDJXGZ-JXBXZBNISA-N
MW164.61 g/mol
LogP1.93
Rot. Bonds1

About trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde

trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde (PubChem CID 146647381) has the molecular formula C7H10ClFO and a molecular weight of 164.61 g/mol. Its IUPAC name is trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde
PubChem CID146647381
Molecular FormulaC7H10ClFO
Molecular Weight164.61 g/mol
Exact Mass164.04
IUPAC Nametrans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde
SMILESO=CC1CC[C@@H](Cl)C[C@H]1F
InChIInChI=1S/C7H10ClFO/c8-6-2-1-5(4-10)7(9)3-6/h4-7H,1-3H2/t5?,6-,7-/m1/s1
InChIKeyKBNCXLRKEDJXGZ-JXBXZBNISA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.61
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexane,trans-1-chloro-2-nitroso-
CID 6432191
2-Chloro-2-cyclohexylacetaldehyde
CID 21496414
2-Chloro-3-cyclohexylpropanal
CID 102366884
3-Chloro-2-fluorocyclohexane-1-carbaldehyde
CID 44227999
2-Chloro-6-fluorocyclohexane-1-carbaldehyde
CID 88915349
(2S,3S,4S)-4-chloro-2-fluoro-3-methylhexanal
CID 118119117
(2S)-2-chloro-2-cyclohexylacetaldehyde
CID 12184146
4-Chloro-3-fluorocyclohexane-1-carbaldehyde
CID 44228093
(2R)-2-chloro-2-cyclohexyl-2-fluoroacetaldehyde
CID 101883305
2-Chloro-3-(4,4-difluorocyclohexyl)propanal
CID 135397586
(2S,4S)-4-chloro-2-fluoro-3-methylhexanal
CID 159526020
4-Chlorocyclohexanecarbaldehyde
CID 19095038

Frequently Asked Questions

What is the IUPAC name of trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde?
The IUPAC name of trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde (CID 146647381) is trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde is O=CC1CC[C@@H](Cl)C[C@H]1F.
What is the InChIKey of trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde?
The InChIKey is KBNCXLRKEDJXGZ-JXBXZBNISA-N. The full InChI is InChI=1S/C7H10ClFO/c8-6-2-1-5(4-10)7(9)3-6/h4-7H,1-3H2/t5?,6-,7-/m1/s1.
What are the key properties of trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde?
trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde has a molecular weight of 164.61 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,4R)-4-chloro-2-fluorocyclohexane-1-carbaldehyde is sourced from PubChem (CID 146647381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).