(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate

C13H11ClFNO2 — CID 55307502

IUPAC(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C13H11ClFNO2/c1-16-6-2-3-12(16)13(17)18-8-9-4-5-10(15)7-11(9)14/h2-7H,8H2,1H3
InChIKeyKJTVQVOVULXIPK-UHFFFAOYSA-N
MW267.69 g/mol
LogP3.17
Rot. Bonds3

About (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate

(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate (PubChem CID 55307502) has the molecular formula C13H11ClFNO2 and a molecular weight of 267.69 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
PubChem CID55307502
Molecular FormulaC13H11ClFNO2
Molecular Weight267.69 g/mol
Exact Mass267.05
IUPAC Name(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1ccc(F)cc1Cl
InChIInChI=1S/C13H11ClFNO2/c1-16-6-2-3-12(16)13(17)18-8-9-4-5-10(15)7-11(9)14/h2-7H,8H2,1H3
InChIKeyKJTVQVOVULXIPK-UHFFFAOYSA-N
XLogP3.17
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032
(2-chloro-4-fluorophenyl)methyl 3,5-diaminobenzoate
CID 61323117
(2-chloro-4-fluorophenyl)methyl 3-methoxybenzoate
CID 2215684
(2-chloro-4-fluorophenyl)methyl 2-amino-6-methoxybenzoate
CID 81395079
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206
(2-chloro-4-fluorophenyl)methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2102551
(2-chloro-4-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315278
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(2-chloro-4-fluorophenyl)methyl 2-(2-aminophenyl)acetate
CID 61321843
N'-(2-chloro-4-fluorophenyl)sulfonyl-1-methylpyrrole-2-carbohydrazide
CID 47022397
(4-chloro-2-fluorophenyl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 114857719
(2-chloro-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 102619606

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate (CID 55307502) is (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1ccc(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is KJTVQVOVULXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO2/c1-16-6-2-3-12(16)13(17)18-8-9-4-5-10(15)7-11(9)14/h2-7H,8H2,1H3.
What are the key properties of (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate?
(2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 267.69 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 55307502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).