4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C15H20FNO3 — CID 106499222

IUPAC4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1c(F)cccc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H20FNO3/c1-10-12(16)3-2-4-13(10)17-9-15(20)7-5-11(6-8-15)14(18)19/h2-4,11,17,20H,5-9H2,1H3,(H,18,19)
InChIKeyZJRIQYHQQFCHTK-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.55
Rot. Bonds4

About 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499222) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499222
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESCc1c(F)cccc1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C15H20FNO3/c1-10-12(16)3-2-4-13(10)17-9-15(20)7-5-11(6-8-15)14(18)19/h2-4,11,17,20H,5-9H2,1H3,(H,18,19)
InChIKeyZJRIQYHQQFCHTK-UHFFFAOYSA-N
XLogP2.55
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106499222) is 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is Cc1c(F)cccc1NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZJRIQYHQQFCHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-12(16)3-2-4-13(10)17-9-15(20)7-5-11(6-8-15)14(18)19/h2-4,11,17,20H,5-9H2,1H3,(H,18,19).
What are the key properties of 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-2-methylanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).