benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C19H17ClFNO2 — CID 169225066

IUPACbenzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H17ClFNO2/c20-17-7-6-16(12-18(17)21)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2
InChIKeyNYWBCASWJCNVQU-UHFFFAOYSA-N
MW345.80 g/mol
LogP4.91
Rot. Bonds3

About benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 169225066) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID169225066
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Namebenzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H17ClFNO2/c20-17-7-6-16(12-18(17)21)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2
InChIKeyNYWBCASWJCNVQU-UHFFFAOYSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 169225066) is benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is O=C(OCc1ccccc1)N1CC=C(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NYWBCASWJCNVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c20-17-7-6-16(12-18(17)21)15-8-10-22(11-9-15)19(23)24-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2.
What are the key properties of benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 169225066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).