trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde

C14H17FO2 — CID 101376802

IUPACtrans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
SMILESCOc1ccc([C@@]2(C=O)CCCC[C@@H]2F)cc1
InChIInChI=1S/C14H17FO2/c1-17-12-7-5-11(6-8-12)14(10-16)9-3-2-4-13(14)15/h5-8,10,13H,2-4,9H2,1H3/t13-,14-/m0/s1
InChIKeyRXYGKBCORRIPHH-KBPBESRZSA-N
MW236.29 g/mol
LogP3.04
Rot. Bonds3

About trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde

trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde (PubChem CID 101376802) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
PubChem CID101376802
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Nametrans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
SMILESCOc1ccc([C@@]2(C=O)CCCC[C@@H]2F)cc1
InChIInChI=1S/C14H17FO2/c1-17-12-7-5-11(6-8-12)14(10-16)9-3-2-4-13(14)15/h5-8,10,13H,2-4,9H2,1H3/t13-,14-/m0/s1
InChIKeyRXYGKBCORRIPHH-KBPBESRZSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
CID 23587235
ethane;methanol;1-(4-methoxyphenyl)cyclopropane-1-carbaldehyde
CID 178099838
1-methoxy-4-(1,2,2-trimethylcyclopentyl)benzene
CID 11252954
7-(4-methoxyphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331888
ethyl formate;1-(4-methoxyphenyl)cyclobutan-1-ol
CID 174816439
N-[(1S,2R)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide;N-[(1S,2S)-2-fluoro-2-(4-methoxyphenyl)cyclohexyl]propane-2-sulfonamide
CID 159569007
8-(4-methoxyphenyl)spiro[4.5]decan-8-ol
CID 114819307
N-[1-(4-methoxyphenyl)cyclobutyl]cyclopropanecarboxamide
CID 110478167
N-cyclopentyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 110485718
cis-(1S,2S)-2-[(dimethylamino)methyl]-2-(4-methoxyphenyl)cyclohexan-1-ol
CID 58954914
(4-methoxyphenyl)methyl 1-formylcyclopentane-1-carboxylate
CID 18404452
N-cycloheptyl-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198451

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde?
The IUPAC name of trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde (CID 101376802) is trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde is COc1ccc([C@@]2(C=O)CCCC[C@@H]2F)cc1.
What is the InChIKey of trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde?
The InChIKey is RXYGKBCORRIPHH-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17FO2/c1-17-12-7-5-11(6-8-12)14(10-16)9-3-2-4-13(14)15/h5-8,10,13H,2-4,9H2,1H3/t13-,14-/m0/s1.
What are the key properties of trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde?
trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde has a molecular weight of 236.29 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-fluoro-1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 101376802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).