cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

C16H24ClNO — CID 70687373

IUPACcis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2Cl)C1
InChIInChI=1S/C16H24ClNO/c1-15(2)8-12(19)9-16(3,10-15)11-18-14-7-5-4-6-13(14)17/h4-7,12,18-19H,8-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyLFXSNWNYWBWWDO-LRDDRELGSA-N
MW281.83 g/mol
LogP4.33
Rot. Bonds3

About cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol

cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (PubChem CID 70687373) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
PubChem CID70687373
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Namecis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol
SMILESCC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2Cl)C1
InChIInChI=1S/C16H24ClNO/c1-15(2)8-12(19)9-16(3,10-15)11-18-14-7-5-4-6-13(14)17/h4-7,12,18-19H,8-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyLFXSNWNYWBWWDO-LRDDRELGSA-N
XLogP4.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol (CID 70687373) is cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is CC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2Cl)C1.
What is the InChIKey of cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
The InChIKey is LFXSNWNYWBWWDO-LRDDRELGSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-15(2)8-12(19)9-16(3,10-15)11-18-14-7-5-4-6-13(14)17/h4-7,12,18-19H,8-11H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol?
cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol has a molecular weight of 281.83 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-chloroanilino)methyl]-3,5,5-trimethylcyclohexan-1-ol is sourced from PubChem (CID 70687373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).