cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H14Cl3NO3 — CID 42300958

IUPACcis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl3NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h5-6,8-9H,1-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyYXWLDXCDHSLVGW-BDAKNGLRSA-N
MW350.63 g/mol
LogP4.48
Rot. Bonds3

About cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 42300958) has the molecular formula C14H14Cl3NO3 and a molecular weight of 350.63 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID42300958
Molecular FormulaC14H14Cl3NO3
Molecular Weight350.63 g/mol
Exact Mass349.00
IUPAC Namecis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl3NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h5-6,8-9H,1-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyYXWLDXCDHSLVGW-BDAKNGLRSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 60942132
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970
sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 56972207
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 42300958) is cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YXWLDXCDHSLVGW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H14Cl3NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h5-6,8-9H,1-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 350.63 g/mol, XLogP of 4.48, 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-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42300958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).