cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate

C9H13F3O2 — CID 129381648

IUPACcis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyLWSZWWSRHDIBHR-NKWVEPMBSA-N
MW210.19 g/mol
LogP2.53
Rot. Bonds1

About cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate

cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 129381648) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID129381648
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namecis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyLWSZWWSRHDIBHR-NKWVEPMBSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl cyclohexanecarboxylate
CID 20748
Cyclohexaneacetic acid, methyl ester
CID 139743
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate
CID 71320864
Methyl 4-(undecafluoropentyl)cyclohexane-1-carboxylate
CID 71320865
Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate
CID 71320866
Methyl 4-(pentadecafluoroheptyl)cyclohexane-1-carboxylate
CID 71320867
Cyclohexanepropanoic acid, methyl ester
CID 88651
2-Methyl-cyclohexanecarboxylic acid methyl ester
CID 13173840
Cyclohexaneacetic acid, alpha-ethyl-, methyl ester
CID 142101
Cyclohexanecarboxylic acid, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 19776040
Methyl 4,4-difluorocyclohexane-1-carboxylate
CID 14365661

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate (CID 129381648) is cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is LWSZWWSRHDIBHR-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-14-8(13)6-4-2-3-5-7(6)9(10,11)12/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 210.19 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 129381648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).