trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde

C8H13FO — CID 45083526

IUPACtrans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde
SMILESC[C@]1(C=O)CCC[C@@H](F)C1
InChIInChI=1S/C8H13FO/c1-8(6-10)4-2-3-7(9)5-8/h6-7H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyRIGBQMXYMZJUEW-SFYZADRCSA-N
MW144.19 g/mol
LogP2.10
Rot. Bonds1

About trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde

trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde (PubChem CID 45083526) has the molecular formula C8H13FO and a molecular weight of 144.19 g/mol. Its IUPAC name is trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde
PubChem CID45083526
Molecular FormulaC8H13FO
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Nametrans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde
SMILESC[C@]1(C=O)CCC[C@@H](F)C1
InChIInChI=1S/C8H13FO/c1-8(6-10)4-2-3-7(9)5-8/h6-7H,2-5H2,1H3/t7-,8+/m1/s1
InChIKeyRIGBQMXYMZJUEW-SFYZADRCSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methylcycloheptane-1,4-dicarbaldehyde
CID 154936654
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
1,3-difluoro-1-propylcyclohexane
CID 54151474
2,3-difluoro-1,1-dimethylcyclohexane
CID 118255177
6-fluorospiro[7.7]pentadecane
CID 129221884
1-methyl-3-oxocyclohexane-1-carbaldehyde
CID 13394827
(2R,6aS)-2-fluoro-6a-methyl-2,3,3a,4,5,6-hexahydro-1H-pentalene
CID 170095403
3,3-dimethylcyclohexan-1-amine;formamide
CID 174943112
3-hydroxy-1-methyl-4-phenylcyclohexane-1-carbaldehyde
CID 174740650
(3R)-5-fluoro-2-methylspiro[2.2]pentane-2-carbaldehyde
CID 163876171
1-ethyl-3-fluorocyclobutane-1-carbaldehyde
CID 58564865
4-isocyanato-1-methylcyclohexane-1-carbaldehyde
CID 22924852

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde (CID 45083526) is trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde is C[C@]1(C=O)CCC[C@@H](F)C1.
What is the InChIKey of trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde?
The InChIKey is RIGBQMXYMZJUEW-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13FO/c1-8(6-10)4-2-3-7(9)5-8/h6-7H,2-5H2,1H3/t7-,8+/m1/s1.
What are the key properties of trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde?
trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde has a molecular weight of 144.19 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde is sourced from PubChem (CID 45083526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).