5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile

C16H22FN3 — CID 107936990

IUPAC5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
SMILESCC(C)N1CCCCC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H22FN3/c1-11(2)20-8-4-3-5-15(19)16(20)12-6-7-14(17)13(9-12)10-18/h6-7,9,11,15-16H,3-5,8,19H2,1-2H3
InChIKeyTZTUDSVUUMNSCX-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.96
Rot. Bonds2

About 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile

5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile (PubChem CID 107936990) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
PubChem CID107936990
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile
SMILESCC(C)N1CCCCC(N)C1c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H22FN3/c1-11(2)20-8-4-3-5-15(19)16(20)12-6-7-14(17)13(9-12)10-18/h6-7,9,11,15-16H,3-5,8,19H2,1-2H3
InChIKeyTZTUDSVUUMNSCX-UHFFFAOYSA-N
XLogP2.96
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
5-(3-amino-1-methylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936960
5-(3-amino-6-oxo-1-propan-2-ylpiperidin-2-yl)-2-fluorobenzonitrile
CID 107936927
2-(3-amino-1-propan-2-ylpiperidin-2-yl)benzonitrile
CID 114018061
(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 124526744
2-(3-cyclopropylphenyl)-1-propan-2-ylpiperidin-3-amine
CID 79977748
5-[3-amino-1-(2-methylpropyl)-5-oxopyrrolidin-2-yl]-2-fluorobenzonitrile
CID 107936946
2-(3-chloro-4-fluorophenyl)-1-(2-methylpropyl)azepan-3-amine
CID 81159300
1-tert-butyl-2-(3-chloro-4-fluorophenyl)azepan-3-amine
CID 81159154
(2R,3S)-2-(3-aminophenyl)-1-propan-2-ylpyrrolidin-3-amine
CID 178196704
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
(2S,3R)-3-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-1-propan-2-ylpiperidine
CID 141326883

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile (CID 107936990) is 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile is CC(C)N1CCCCC(N)C1c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile?
The InChIKey is TZTUDSVUUMNSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-11(2)20-8-4-3-5-15(19)16(20)12-6-7-14(17)13(9-12)10-18/h6-7,9,11,15-16H,3-5,8,19H2,1-2H3.
What are the key properties of 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile?
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-1-propan-2-ylazepan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 107936990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).