1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

C15H15ClFNO — CID 103051034

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cc(Cl)ccc2F)C1=O
InChIInChI=1S/C15H15ClFNO/c1-14(2)5-6-15(9-18,13(14)19)8-10-7-11(16)3-4-12(10)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyINXJUYRPEDIXHP-UHFFFAOYSA-N
MW279.74 g/mol
LogP3.92
Rot. Bonds2

About 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (PubChem CID 103051034) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
PubChem CID103051034
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cc(Cl)ccc2F)C1=O
InChIInChI=1S/C15H15ClFNO/c1-14(2)5-6-15(9-18,13(14)19)8-10-7-11(16)3-4-12(10)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyINXJUYRPEDIXHP-UHFFFAOYSA-N
XLogP3.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile;3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 160734507
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103051008
1-[(5-chlorothiophen-2-yl)methyl]-3,3-dimethyl-2-oxocyclohexane-1-carbonitrile
CID 79855706
2-(5-chloro-2-fluorophenyl)-1-(1-methylcyclopropyl)ethanone
CID 103048097
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183319
1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 113456041
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 103051023
3-[(5-chloro-2-fluorophenyl)methyl]-N,3-dimethylcyclopentan-1-amine
CID 103050496
2-[[1-(1-bromoethyl)cyclopropyl]methyl]-4-chloro-1-fluorobenzene
CID 106798672
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
3-[(4-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 114861533
(5-chloro-2-fluorophenyl)methyl-methylcyanamide
CID 117043375

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (CID 103051034) is 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is CC1(C)CCC(C#N)(Cc2cc(Cl)ccc2F)C1=O.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The InChIKey is INXJUYRPEDIXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c1-14(2)5-6-15(9-18,13(14)19)8-10-7-11(16)3-4-12(10)17/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile has a molecular weight of 279.74 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 103051034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).