cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride

C8H10F4O — CID 45081770

IUPACcis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
SMILESO=C(F)[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C8H10F4O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyHSLMLLSAYSZMPI-RITPCOANSA-N
MW198.16 g/mol
LogP2.85
Rot. Bonds1

About cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride

cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride (PubChem CID 45081770) has the molecular formula C8H10F4O and a molecular weight of 198.16 g/mol. Its IUPAC name is cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride.

Molecular Properties

Compound Namecis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
PubChem CID45081770
Molecular FormulaC8H10F4O
Molecular Weight198.16 g/mol
Exact Mass198.07
IUPAC Namecis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride
SMILESO=C(F)[C@@H]1CCCC[C@@H]1C(F)(F)F
InChIInChI=1S/C8H10F4O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h5-6H,1-4H2/t5-,6+/m1/s1
InChIKeyHSLMLLSAYSZMPI-RITPCOANSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 4206055
cyclopropyl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105107408
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
3-cyclopentyl-1-[2-(trifluoromethyl)cyclohexyl]propan-1-one
CID 114192888
N-cyclopentyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 113224088
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107845636
azepan-1-yl-[2-(trifluoromethyl)cyclohexyl]methanone
CID 115583695
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 103857587
2-methylsulfanyl-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 104622247
2-(trifluoromethyl)cyclohexane-1-carbonyl isothiocyanate
CID 104622443
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622783
(4-fluorophenyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105078684

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride?
The IUPAC name of cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride (CID 45081770) is cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride.
What is the SMILES notation for cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride?
The canonical SMILES for cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride is O=C(F)[C@@H]1CCCC[C@@H]1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride?
The InChIKey is HSLMLLSAYSZMPI-RITPCOANSA-N. The full InChI is InChI=1S/C8H10F4O/c9-7(13)5-3-1-2-4-6(5)8(10,11)12/h5-6H,1-4H2/t5-,6+/m1/s1.
What are the key properties of cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride?
cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride has a molecular weight of 198.16 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(trifluoromethyl)cyclohexane-1-carbonyl fluoride is sourced from PubChem (CID 45081770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).