1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol

C13H10ClF4NO — CID 114851471

IUPAC1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1ccn(Cc2ccc(Cl)cc2F)c1)C(F)(F)F
InChIInChI=1S/C13H10ClF4NO/c14-10-2-1-8(11(15)5-10)6-19-4-3-9(7-19)12(20)13(16,17)18/h1-5,7,12,20H,6H2
InChIKeyDMAQUBMOSIDTKF-UHFFFAOYSA-N
MW307.67 g/mol
LogP3.92
Rot. Bonds3

About 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol

1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol (PubChem CID 114851471) has the molecular formula C13H10ClF4NO and a molecular weight of 307.67 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
PubChem CID114851471
Molecular FormulaC13H10ClF4NO
Molecular Weight307.67 g/mol
Exact Mass307.04
IUPAC Name1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol
SMILESOC(c1ccn(Cc2ccc(Cl)cc2F)c1)C(F)(F)F
InChIInChI=1S/C13H10ClF4NO/c14-10-2-1-8(11(15)5-10)6-19-4-3-9(7-19)12(20)13(16,17)18/h1-5,7,12,20H,6H2
InChIKeyDMAQUBMOSIDTKF-UHFFFAOYSA-N
XLogP3.92
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.67
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]ethanol
CID 102877935
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanol
CID 79107502
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104615
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 103047355
1-[1-(2,4-dimethylpentyl)pyrrol-3-yl]-2,2,2-trifluoroethanol
CID 114200417
2,2,2-trifluoro-1-[1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]pyrrol-3-yl]ethanol
CID 82885297
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097426
4-fluoro-3-[[3-(1-hydroxy-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097598
cyclopropyl-[1-[(2,5-difluorophenyl)methyl]pyrrol-3-yl]methanol
CID 79097340
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 68771527
1-[(4-chloro-2-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 114850273
5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 114850265

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol (CID 114851471) is 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol is OC(c1ccn(Cc2ccc(Cl)cc2F)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol?
The InChIKey is DMAQUBMOSIDTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NO/c14-10-2-1-8(11(15)5-10)6-19-4-3-9(7-19)12(20)13(16,17)18/h1-5,7,12,20H,6H2.
What are the key properties of 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol?
1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol has a molecular weight of 307.67 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-fluorophenyl)methyl]pyrrol-3-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 114851471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).