ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate

C20H30F2N2O2 — CID 90459196

IUPACethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)C1(F)F
InChIInChI=1S/C20H30F2N2O2/c1-6-26-19(25)18-17(20(18,21)22)14-7-8-16(15(23)9-14)24(10-12(2)3)11-13(4)5/h7-9,12-13,17-18H,6,10-11,23H2,1-5H3
InChIKeyFUFMWNZGJUFCDH-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.30
Rot. Bonds8

About ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate

ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate (PubChem CID 90459196) has the molecular formula C20H30F2N2O2 and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate
PubChem CID90459196
Molecular FormulaC20H30F2N2O2
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nameethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)C1(F)F
InChIInChI=1S/C20H30F2N2O2/c1-6-26-19(25)18-17(20(18,21)22)14-7-8-16(15(23)9-14)24(10-12(2)3)11-13(4)5/h7-9,12-13,17-18H,6,10-11,23H2,1-5H3
InChIKeyFUFMWNZGJUFCDH-UHFFFAOYSA-N
XLogP4.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate (CID 90459196) is ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate is CCOC(=O)C1C(c2ccc(N(CC(C)C)CC(C)C)c(N)c2)C1(F)F.
What is the InChIKey of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is FUFMWNZGJUFCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O2/c1-6-26-19(25)18-17(20(18,21)22)14-7-8-16(15(23)9-14)24(10-12(2)3)11-13(4)5/h7-9,12-13,17-18H,6,10-11,23H2,1-5H3.
What are the key properties of ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate?
ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 90459196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).