2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H13BrFN3 — CID 4635818

IUPAC2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(Br)ccc1F)CCCC2
InChIInChI=1S/C16H13BrFN3/c17-9-5-6-13(18)11(7-9)15-10-3-1-2-4-14(10)21-16(20)12(15)8-19/h5-7H,1-4H2,(H2,20,21)
InChIKeyKRYLTVMPCJVXBM-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.98
Rot. Bonds1

About 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4635818) has the molecular formula C16H13BrFN3 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4635818
Molecular FormulaC16H13BrFN3
Molecular Weight346.20 g/mol
Exact Mass345.03
IUPAC Name2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(N)nc2c(c1-c1cc(Br)ccc1F)CCCC2
InChIInChI=1S/C16H13BrFN3/c17-9-5-6-13(18)11(7-9)15-10-3-1-2-4-14(10)21-16(20)12(15)8-19/h5-7H,1-4H2,(H2,20,21)
InChIKeyKRYLTVMPCJVXBM-UHFFFAOYSA-N
XLogP3.98
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-(3,5-dibromo-2-hydroxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 137127502
2-amino-4-(5-bromo-2-fluorophenyl)-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 170319407
2-amino-4-(2,5-dimethylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635452
2-amino-4-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4528748
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-amino-4-(5-bromo-2-fluorophenyl)-6-(3-chlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3326018
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
2-amino-4-(1-benzothiophen-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 135121504
2-amino-4-(4-bromo-5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1078801
2-amino-4-thiophen-2-yl-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 678703
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5153636

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4635818) is 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(N)nc2c(c1-c1cc(Br)ccc1F)CCCC2.
What is the InChIKey of 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KRYLTVMPCJVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN3/c17-9-5-6-13(18)11(7-9)15-10-3-1-2-4-14(10)21-16(20)12(15)8-19/h5-7H,1-4H2,(H2,20,21).
What are the key properties of 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 346.20 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).