1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone

C8H12ClFO — CID 134372302

IUPAC1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCC(F)[C@@H](Cl)C1
InChIInChI=1S/C8H12ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7-,8?/m0/s1
InChIKeyPDWUNOMUMHTGLA-WPZUCAASSA-N
MW178.63 g/mol
LogP2.32
Rot. Bonds1

About 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone

1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone (PubChem CID 134372302) has the molecular formula C8H12ClFO and a molecular weight of 178.63 g/mol. Its IUPAC name is 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone
PubChem CID134372302
Molecular FormulaC8H12ClFO
Molecular Weight178.63 g/mol
Exact Mass178.06
IUPAC Name1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone
SMILESCC(=O)[C@H]1CCC(F)[C@@H](Cl)C1
InChIInChI=1S/C8H12ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7-,8?/m0/s1
InChIKeyPDWUNOMUMHTGLA-WPZUCAASSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.63
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-[(1R,3S)-3-aminocyclopentyl]ethanone
CID 59688992
1-[(1R,3R)-3-aminocyclopentyl]ethanone
CID 59689000
1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
CID 93498647
1-(3-methoxycyclopentyl)ethanone
CID 140959253
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
1-[3-(trifluoromethoxy)cyclopentyl]ethanone
CID 138517575
1-(3,4-ditert-butylcyclohexyl)ethanone
CID 58913193
1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
3-chloro-4-fluoro-N-[4-(1-hydroxycyclobutyl)-1H-pyrrol-2-yl]cyclohexane-1-carboxamide
CID 123532526
1-(4-bromocyclohexyl)ethanone
CID 118688836
methyl N-[(3S)-3-acetylcyclopentyl]carbamate
CID 89494881

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone?
The IUPAC name of 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone (CID 134372302) is 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone.
What is the SMILES notation for 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone?
The canonical SMILES for 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone is CC(=O)[C@H]1CCC(F)[C@@H](Cl)C1.
What is the InChIKey of 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone?
The InChIKey is PDWUNOMUMHTGLA-WPZUCAASSA-N. The full InChI is InChI=1S/C8H12ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h6-8H,2-4H2,1H3/t6-,7-,8?/m0/s1.
What are the key properties of 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone?
1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone has a molecular weight of 178.63 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-chloro-4-fluorocyclohexyl]ethanone is sourced from PubChem (CID 134372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).