2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid

C15H15ClF3N3O2 — CID 167873404

IUPAC2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2CC2(C(F)(F)F)N=N2)c1Cl
InChIInChI=1S/C15H15ClF3N3O2/c16-12-9(3-1-5-11(12)13(23)24)8-22-6-2-4-10(22)7-14(20-21-14)15(17,18)19/h1,3,5,10H,2,4,6-8H2,(H,23,24)
InChIKeyHVTUHNWKHIYDBS-UHFFFAOYSA-N
MW361.75 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid

2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 167873404) has the molecular formula C15H15ClF3N3O2 and a molecular weight of 361.75 g/mol. Its IUPAC name is 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID167873404
Molecular FormulaC15H15ClF3N3O2
Molecular Weight361.75 g/mol
Exact Mass361.08
IUPAC Name2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCC2CC2(C(F)(F)F)N=N2)c1Cl
InChIInChI=1S/C15H15ClF3N3O2/c16-12-9(3-1-5-11(12)13(23)24)8-22-6-2-4-10(22)7-14(20-21-14)15(17,18)19/h1,3,5,10H,2,4,6-8H2,(H,23,24)
InChIKeyHVTUHNWKHIYDBS-UHFFFAOYSA-N
XLogP4.12
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583251
2-[[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 95200148
methyl 2-[(2-ethylpyrrolidin-1-yl)methyl]benzoate
CID 82969492
methyl 2-chloro-3-[[2-(2H-tetrazol-5-yl)piperidin-1-yl]methyl]benzoate
CID 167966457
1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3958537
1-[(2-chloro-3-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 112652370
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
methyl 4-chloro-2-[[2-[3-(trifluoromethyl)diazirin-3-yl]pyrrolidin-1-yl]methyl]benzoate
CID 167963690
N-benzyl-1-[(2,3-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 102502878
2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 63571354
(2S)-1-[[2-chloro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 168891044

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 167873404) is 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCC2CC2(C(F)(F)F)N=N2)c1Cl.
What is the InChIKey of 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is HVTUHNWKHIYDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O2/c16-12-9(3-1-5-11(12)13(23)24)8-22-6-2-4-10(22)7-14(20-21-14)15(17,18)19/h1,3,5,10H,2,4,6-8H2,(H,23,24).
What are the key properties of 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 361.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[2-[[3-(trifluoromethyl)diazirin-3-yl]methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 167873404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).