1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid

C14H18FNO2 — CID 79050443

IUPAC1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCCC2C)c1
InChIInChI=1S/C14H18FNO2/c1-9-6-11(15)8-12(7-9)16-14(13(17)18)5-3-4-10(14)2/h6-8,10,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyYNKYPQFNIUCWFS-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid

1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid (PubChem CID 79050443) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
PubChem CID79050443
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCCC2C)c1
InChIInChI=1S/C14H18FNO2/c1-9-6-11(15)8-12(7-9)16-14(13(17)18)5-3-4-10(14)2/h6-8,10,16H,3-5H2,1-2H3,(H,17,18)
InChIKeyYNKYPQFNIUCWFS-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid (CID 79050443) is 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCCC2C)c1.
What is the InChIKey of 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid?
The InChIKey is YNKYPQFNIUCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-6-11(15)8-12(7-9)16-14(13(17)18)5-3-4-10(14)2/h6-8,10,16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid?
1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79050443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).