[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate

C13H14ClF3N2O3 — CID 175147504

IUPAC[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O3/c14-10-6-8(22-13(15,16)17)3-4-11(10)19-5-1-2-9(7-19)21-12(18)20/h3-4,6,9H,1-2,5,7H2,(H2,18,20)/t9-/m1/s1
InChIKeyUNFZVCUQTGSJAJ-SECBINFHSA-N
MW338.71 g/mol
LogP3.30
Rot. Bonds3

About [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate

[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate (PubChem CID 175147504) has the molecular formula C13H14ClF3N2O3 and a molecular weight of 338.71 g/mol. Its IUPAC name is [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate
PubChem CID175147504
Molecular FormulaC13H14ClF3N2O3
Molecular Weight338.71 g/mol
Exact Mass338.06
IUPAC Name[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H14ClF3N2O3/c14-10-6-8(22-13(15,16)17)3-4-11(10)19-5-1-2-9(7-19)21-12(18)20/h3-4,6,9H,1-2,5,7H2,(H2,18,20)/t9-/m1/s1
InChIKeyUNFZVCUQTGSJAJ-SECBINFHSA-N
XLogP3.30
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028
2-[[1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl]-propanoylamino]pyridine-4-carboxamide
CID 175148570
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl] carbamate
CID 90281047
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] carbamate
CID 175142260
[1-[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]piperidin-3-yl] carbamate
CID 175142659
[4-[3-chloro-4-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl] carbamate
CID 175562245
2-chloro-5-(trifluoromethoxy)benzamide
CID 119004987
3-chloro-N'-hydroxy-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958284
ethyl 5-bromo-2-[2-chloro-4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-3-carboxylate
CID 171614606
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
CID 134813636

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate (CID 175147504) is [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate is NC(=O)O[C@@H]1CCCN(c2ccc(OC(F)(F)F)cc2Cl)C1.
What is the InChIKey of [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate?
The InChIKey is UNFZVCUQTGSJAJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14ClF3N2O3/c14-10-6-8(22-13(15,16)17)3-4-11(10)19-5-1-2-9(7-19)21-12(18)20/h3-4,6,9H,1-2,5,7H2,(H2,18,20)/t9-/m1/s1.
What are the key properties of [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate?
[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate has a molecular weight of 338.71 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175147504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).