(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol

C13H13ClFNO — CID 114273340

IUPAC(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1c[nH]c(C(O)c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C13H13ClFNO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3
InChIKeyJHQCUZZLHGOJIZ-UHFFFAOYSA-N
MW253.70 g/mol
LogP3.51
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol

(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol (PubChem CID 114273340) has the molecular formula C13H13ClFNO and a molecular weight of 253.70 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
PubChem CID114273340
Molecular FormulaC13H13ClFNO
Molecular Weight253.70 g/mol
Exact Mass253.07
IUPAC Name(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol
SMILESCc1c[nH]c(C(O)c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C13H13ClFNO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3
InChIKeyJHQCUZZLHGOJIZ-UHFFFAOYSA-N
XLogP3.51
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The IUPAC name of (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol (CID 114273340) is (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The canonical SMILES for (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol is Cc1c[nH]c(C(O)c2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
The InChIKey is JHQCUZZLHGOJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO/c1-7-6-16-12(8(7)2)13(17)9-3-4-11(15)10(14)5-9/h3-6,13,16-17H,1-2H3.
What are the key properties of (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol?
(3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol has a molecular weight of 253.70 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-(3,4-dimethyl-1H-pyrrol-2-yl)methanol is sourced from PubChem (CID 114273340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).