N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide

C14H15BrF3NO2 — CID 163259840

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide
SMILESCN(C(=O)C1CCOC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-19(13(20)10-6-7-21-8-10)12(14(16,17)18)9-2-4-11(15)5-3-9/h2-5,10,12H,6-8H2,1H3/t10?,12-/m0/s1
InChIKeyDJFLWUFFFDBTIW-KFJBMODSSA-N
MW366.18 g/mol
LogP3.55
Rot. Bonds3

About N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide (PubChem CID 163259840) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide
PubChem CID163259840
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide
SMILESCN(C(=O)C1CCOC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-19(13(20)10-6-7-21-8-10)12(14(16,17)18)9-2-4-11(15)5-3-9/h2-5,10,12H,6-8H2,1H3/t10?,12-/m0/s1
InChIKeyDJFLWUFFFDBTIW-KFJBMODSSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-2-oxoethyl)-N-[(4-bromophenyl)methyl]oxolane-3-carboxamide
CID 47447783
(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]oxolane-3-carboxamide
CID 95767161
1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
4-bromo-2,6-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzamide
CID 155457332
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylacetamide
CID 163259778
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylacetamide
CID 163259809
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide
CID 170331072
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxane-4-carboxamide
CID 170331079
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 170331199
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 170331201
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
CID 170331225
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-3-methoxy-N-methylpropanamide
CID 170331229

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide (CID 163259840) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide is CN(C(=O)C1CCOC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide?
The InChIKey is DJFLWUFFFDBTIW-KFJBMODSSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-19(13(20)10-6-7-21-8-10)12(14(16,17)18)9-2-4-11(15)5-3-9/h2-5,10,12H,6-8H2,1H3/t10?,12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide has a molecular weight of 366.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyloxolane-3-carboxamide is sourced from PubChem (CID 163259840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).