(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

C15H16ClFN2O2 — CID 114857740

IUPAC(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C15H16ClFN2O2/c1-2-5-19-8-12(18)7-14(19)15(20)21-9-10-3-4-11(16)6-13(10)17/h3-4,6-8H,2,5,9,18H2,1H3
InChIKeyDTFMBSUYTPSKSS-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.63
Rot. Bonds5

About (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate

(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 114857740) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID114857740
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F
InChIInChI=1S/C15H16ClFN2O2/c1-2-5-19-8-12(18)7-14(19)15(20)21-9-10-3-4-11(16)6-13(10)17/h3-4,6-8H,2,5,9,18H2,1H3
InChIKeyDTFMBSUYTPSKSS-UHFFFAOYSA-N
XLogP3.63
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4-chloro-3-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 107885792
(5-fluoro-2-methylphenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 105374637
(2-bromo-5-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61316048
(4-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315483
(2-chloro-3-fluorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 115984103
(4-bromophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61315860
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
(4-chloro-2-fluorophenyl)methyl 3,5-diaminobenzoate
CID 114857676
4-amino-N-[(2,4-difluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 62223456

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate (CID 114857740) is (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is CCCn1cc(N)cc1C(=O)OCc1ccc(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is DTFMBSUYTPSKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-2-5-19-8-12(18)7-14(19)15(20)21-9-10-3-4-11(16)6-13(10)17/h3-4,6-8H,2,5,9,18H2,1H3.
What are the key properties of (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate?
(4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 310.76 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 114857740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).