2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate

C12H7Cl2F3NO- — CID 154279001

IUPAC2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate
SMILES[O-]c1c(CCl)cn(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H8Cl2F3NO/c13-5-7-6-18(11(14)10(7)19)9-3-1-2-8(4-9)12(15,16)17/h1-4,6,19H,5H2/p-1
InChIKeyHXMXAYMGSCXMIK-UHFFFAOYSA-M
MW309.09 g/mol
LogP3.96
Rot. Bonds2

About 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate

2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate (PubChem CID 154279001) has the molecular formula C12H7Cl2F3NO- and a molecular weight of 309.09 g/mol. Its IUPAC name is 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate.

Molecular Properties

Compound Name2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate
PubChem CID154279001
Molecular FormulaC12H7Cl2F3NO-
Molecular Weight309.09 g/mol
Exact Mass307.99
IUPAC Name2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate
SMILES[O-]c1c(CCl)cn(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H8Cl2F3NO/c13-5-7-6-18(11(14)10(7)19)9-3-1-2-8(4-9)12(15,16)17/h1-4,6,19H,5H2/p-1
InChIKeyHXMXAYMGSCXMIK-UHFFFAOYSA-M
XLogP3.96
TPSA27.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
CID 18439312
2-chloro-1-(chloromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
CID 134626202
5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 107447268
3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-2-ide;pyrrolidin-2-one
CID 161027016
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
5-cyano-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-4-olate
CID 51372824
5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123543112
3-[5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]propan-1-amine
CID 115068409
2-chloro-N'-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]ethanimidamide
CID 169367697
4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 172992549
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate?
The IUPAC name of 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate (CID 154279001) is 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate.
What is the SMILES notation for 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate?
The canonical SMILES for 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate is [O-]c1c(CCl)cn(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate?
The InChIKey is HXMXAYMGSCXMIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8Cl2F3NO/c13-5-7-6-18(11(14)10(7)19)9-3-1-2-8(4-9)12(15,16)17/h1-4,6,19H,5H2/p-1.
What are the key properties of 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate?
2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate has a molecular weight of 309.09 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-olate is sourced from PubChem (CID 154279001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).