(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine

C12H10BrF5N2O2 — CID 59410064

IUPAC(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CC(F)(F)C[C@H]2CBr)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF5N2O2/c13-5-8-4-11(14,15)6-19(8)7-1-2-10(20(21)22)9(3-7)12(16,17)18/h1-3,8H,4-6H2/t8-/m0/s1
InChIKeyLPDVOVVHXBMUJK-QMMMGPOBSA-N
MW389.12 g/mol
LogP4.22
Rot. Bonds3

About (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine

(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 59410064) has the molecular formula C12H10BrF5N2O2 and a molecular weight of 389.12 g/mol. Its IUPAC name is (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID59410064
Molecular FormulaC12H10BrF5N2O2
Molecular Weight389.12 g/mol
Exact Mass387.98
IUPAC Name(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CC(F)(F)C[C@H]2CBr)cc1C(F)(F)F
InChIInChI=1S/C12H10BrF5N2O2/c13-5-8-4-11(14,15)6-19(8)7-1-2-10(20(21)22)9(3-7)12(16,17)18/h1-3,8H,4-6H2/t8-/m0/s1
InChIKeyLPDVOVVHXBMUJK-QMMMGPOBSA-N
XLogP4.22
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
(2R,6R)-6-hydroxy-4-[4-nitro-3-(trifluoromethyl)phenyl]-3,4-diazatricyclo[5.2.2.02,6]undecan-5-one
CID 10309242
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine (CID 59410064) is (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine is O=[N+]([O-])c1ccc(N2CC(F)(F)C[C@H]2CBr)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is LPDVOVVHXBMUJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10BrF5N2O2/c13-5-8-4-11(14,15)6-19(8)7-1-2-10(20(21)22)9(3-7)12(16,17)18/h1-3,8H,4-6H2/t8-/m0/s1.
What are the key properties of (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine?
(2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 389.12 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(bromomethyl)-4,4-difluoro-1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 59410064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).