2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C20H29FN2O2 — CID 90458792

IUPAC2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(c1cc(F)c(C2CC2C(=O)O)cc1N)C1CCCCC1
InChIInChI=1S/C20H29FN2O2/c1-12(2)11-23(13-6-4-3-5-7-13)19-10-17(21)15(9-18(19)22)14-8-16(14)20(24)25/h9-10,12-14,16H,3-8,11,22H2,1-2H3,(H,24,25)
InChIKeyOWAKZLYEVCTPDN-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.39
Rot. Bonds6

About 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 90458792) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID90458792
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(c1cc(F)c(C2CC2C(=O)O)cc1N)C1CCCCC1
InChIInChI=1S/C20H29FN2O2/c1-12(2)11-23(13-6-4-3-5-7-13)19-10-17(21)15(9-18(19)22)14-8-16(14)20(24)25/h9-10,12-14,16H,3-8,11,22H2,1-2H3,(H,24,25)
InChIKeyOWAKZLYEVCTPDN-UHFFFAOYSA-N
XLogP4.39
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 90458792) is 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is CC(C)CN(c1cc(F)c(C2CC2C(=O)O)cc1N)C1CCCCC1.
What is the InChIKey of 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OWAKZLYEVCTPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-12(2)11-23(13-6-4-3-5-7-13)19-10-17(21)15(9-18(19)22)14-8-16(14)20(24)25/h9-10,12-14,16H,3-8,11,22H2,1-2H3,(H,24,25).
What are the key properties of 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 348.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90458792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).