N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

C13H12ClF3N2O4 — CID 35139893

IUPACN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCOCC1
InChIInChI=1S/C13H12ClF3N2O4/c14-8-1-2-9-10(7-8)23-13(22-9,12(15,16)17)18-11(20)19-3-5-21-6-4-19/h1-2,7H,3-6H2,(H,18,20)/t13-/m1/s1
InChIKeyUDRICTDDZSELBZ-CYBMUJFWSA-N
MW352.70 g/mol
LogP2.37
Rot. Bonds1

About N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (PubChem CID 35139893) has the molecular formula C13H12ClF3N2O4 and a molecular weight of 352.70 g/mol. Its IUPAC name is N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
PubChem CID35139893
Molecular FormulaC13H12ClF3N2O4
Molecular Weight352.70 g/mol
Exact Mass352.04
IUPAC NameN-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESO=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCOCC1
InChIInChI=1S/C13H12ClF3N2O4/c14-8-1-2-9-10(7-8)23-13(22-9,12(15,16)17)18-11(20)19-3-5-21-6-4-19/h1-2,7H,3-6H2,(H,18,20)/t13-/m1/s1
InChIKeyUDRICTDDZSELBZ-CYBMUJFWSA-N
XLogP2.37
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 2160785
ethyl 4-[[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160789
ethyl 4-[[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 2160788
(2R,6S)-N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,6-dimethylmorpholine-4-carboxamide
CID 27604008
N-[(2S)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 1042540
1-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cycloheptylurea
CID 2160758
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-cyclododecylurea
CID 3623231
S-phenyl N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamothioate
CID 1101688
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-propylurea
CID 3474903
(2-chlorophenyl) N-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 1192885
1-butyl-3-[(2S)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160739
1-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-methoxyethyl)urea
CID 3242697

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (CID 35139893) is N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is O=C(N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCOCC1.
What is the InChIKey of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The InChIKey is UDRICTDDZSELBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12ClF3N2O4/c14-8-1-2-9-10(7-8)23-13(22-9,12(15,16)17)18-11(20)19-3-5-21-6-4-19/h1-2,7H,3-6H2,(H,18,20)/t13-/m1/s1.
What are the key properties of N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide has a molecular weight of 352.70 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 35139893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).