4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine

C16H23ClF3N — CID 162557177

IUPAC4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine
SMILESCCCN1CCC([C@]2(C)C=C(C(F)(F)F)C(Cl)=CC2)CC1
InChIInChI=1S/C16H23ClF3N/c1-3-8-21-9-5-12(6-10-21)15(2)7-4-14(17)13(11-15)16(18,19)20/h4,11-12H,3,5-10H2,1-2H3/t15-/m0/s1
InChIKeyVGWXEYQCSPPGRA-HNNXBMFYSA-N
MW321.81 g/mol
LogP5.13
Rot. Bonds3

About 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine

4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine (PubChem CID 162557177) has the molecular formula C16H23ClF3N and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine
PubChem CID162557177
Molecular FormulaC16H23ClF3N
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine
SMILESCCCN1CCC([C@]2(C)C=C(C(F)(F)F)C(Cl)=CC2)CC1
InChIInChI=1S/C16H23ClF3N/c1-3-8-21-9-5-12(6-10-21)15(2)7-4-14(17)13(11-15)16(18,19)20/h4,11-12H,3,5-10H2,1-2H3/t15-/m0/s1
InChIKeyVGWXEYQCSPPGRA-HNNXBMFYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine?
The IUPAC name of 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine (CID 162557177) is 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine?
The canonical SMILES for 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine is CCCN1CCC([C@]2(C)C=C(C(F)(F)F)C(Cl)=CC2)CC1.
What is the InChIKey of 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine?
The InChIKey is VGWXEYQCSPPGRA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23ClF3N/c1-3-8-21-9-5-12(6-10-21)15(2)7-4-14(17)13(11-15)16(18,19)20/h4,11-12H,3,5-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine?
4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine has a molecular weight of 321.81 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine is sourced from PubChem (CID 162557177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).