2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile

C14H14FN5O — CID 167753234

IUPAC2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1nnn(C2CCCC2)c1=O
InChIInChI=1S/C14H14FN5O/c15-12-6-5-10(11(7-12)8-16)9-19-14(21)20(18-17-19)13-3-1-2-4-13/h5-7,13H,1-4,9H2
InChIKeyKGJCJQAHFQKKMJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.61
Rot. Bonds3

About 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile

2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile (PubChem CID 167753234) has the molecular formula C14H14FN5O and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile
PubChem CID167753234
Molecular FormulaC14H14FN5O
Molecular Weight287.30 g/mol
Exact Mass287.12
IUPAC Name2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Cn1nnn(C2CCCC2)c1=O
InChIInChI=1S/C14H14FN5O/c15-12-6-5-10(11(7-12)8-16)9-19-14(21)20(18-17-19)13-3-1-2-4-13/h5-7,13H,1-4,9H2
InChIKeyKGJCJQAHFQKKMJ-UHFFFAOYSA-N
XLogP1.61
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-2-[(4-formylpiperidin-1-yl)methyl]benzonitrile
CID 55170778
2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
5-fluoro-2-(4,5,6,7-tetrahydrotriazolo[4,5-c]pyridin-1-ylmethyl)benzonitrile
CID 138471993
2-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-5-fluorobenzonitrile
CID 113284504
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
1-[(6-bromo-2-pyridinyl)methyl]-4-cyclopentyltetrazol-5-one
CID 167826325
2-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-5-fluorobenzonitrile
CID 81108061
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
2-[[1-(cyclohexylmethyl)-3-(methylaminomethyl)pyrazol-5-yl]oxymethyl]-5-fluorobenzonitrile
CID 66665101
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-5-fluorobenzonitrile
CID 79868700
2-(cyanomethyl)-5-fluorobenzonitrile
CID 45090709

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile (CID 167753234) is 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Cn1nnn(C2CCCC2)c1=O.
What is the InChIKey of 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is KGJCJQAHFQKKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O/c15-12-6-5-10(11(7-12)8-16)9-19-14(21)20(18-17-19)13-3-1-2-4-13/h5-7,13H,1-4,9H2.
What are the key properties of 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile?
2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 287.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentyl-5-oxotetrazol-1-yl)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 167753234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).