cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

C12H16F3NO3 — CID 93366622

IUPACcis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)6-1-3-7(4-2-6)16-10(17)8-5-9(8)11(18)19/h6-9H,1-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m1/s1
InChIKeyXNDKYIBZJQQVSS-YNTFGVKOSA-N
MW279.26 g/mol
LogP1.94
Rot. Bonds3

About cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93366622) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93366622
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Namecis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO3/c13-12(14,15)6-1-3-7(4-2-6)16-10(17)8-5-9(8)11(18)19/h6-9H,1-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m1/s1
InChIKeyXNDKYIBZJQQVSS-YNTFGVKOSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 93366622) is cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is XNDKYIBZJQQVSS-YNTFGVKOSA-N. The full InChI is InChI=1S/C12H16F3NO3/c13-12(14,15)6-1-3-7(4-2-6)16-10(17)8-5-9(8)11(18)19/h6-9H,1-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93366622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).