[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate

C19H28F2N2O2 — CID 162779780

IUPAC[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate
SMILESCC(C)CN(CC(C)C)c1ccc(C2(OC=O)CC(F)(F)C2)cc1N
InChIInChI=1S/C19H28F2N2O2/c1-13(2)8-23(9-14(3)4)17-6-5-15(7-16(17)22)18(25-12-24)10-19(20,21)11-18/h5-7,12-14H,8-11,22H2,1-4H3
InChIKeyTWRDIWHUKYXNDQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP4.18
Rot. Bonds8

About [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate

[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate (PubChem CID 162779780) has the molecular formula C19H28F2N2O2 and a molecular weight of 354.44 g/mol. Its IUPAC name is [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate.

Molecular Properties

Compound Name[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate
PubChem CID162779780
Molecular FormulaC19H28F2N2O2
Molecular Weight354.44 g/mol
Exact Mass354.21
IUPAC Name[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate
SMILESCC(C)CN(CC(C)C)c1ccc(C2(OC=O)CC(F)(F)C2)cc1N
InChIInChI=1S/C19H28F2N2O2/c1-13(2)8-23(9-14(3)4)17-6-5-15(7-16(17)22)18(25-12-24)10-19(20,21)11-18/h5-7,12-14H,8-11,22H2,1-4H3
InChIKeyTWRDIWHUKYXNDQ-UHFFFAOYSA-N
XLogP4.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate?
The IUPAC name of [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate (CID 162779780) is [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate.
What is the SMILES notation for [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate?
The canonical SMILES for [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate is CC(C)CN(CC(C)C)c1ccc(C2(OC=O)CC(F)(F)C2)cc1N.
What is the InChIKey of [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate?
The InChIKey is TWRDIWHUKYXNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N2O2/c1-13(2)8-23(9-14(3)4)17-6-5-15(7-16(17)22)18(25-12-24)10-19(20,21)11-18/h5-7,12-14H,8-11,22H2,1-4H3.
What are the key properties of [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate?
[1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate has a molecular weight of 354.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-3,3-difluorocyclobutyl] formate is sourced from PubChem (CID 162779780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).