N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen

C22H41F3N2O2 — CID 142399412

IUPACN-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen
SMILESC=CNC1(c2ccc(F)c(OC(F)F)c2)CC1.CCCCCNC(C)(C)C.CO.[H][H].[H][H]
InChIInChI=1S/C12H12F3NO.C9H21N.CH4O.2H2/c1-2-16-12(5-6-12)8-3-4-9(13)10(7-8)17-11(14)15;1-5-6-7-8-10-9(2,3)4;1-2;;/h2-4,7,11,16H,1,5-6H2;10H,5-8H2,1-4H3;2H,1H3;2*1H
InChIKeyWVRFAWLPVAAUBQ-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.81
Rot. Bonds9

About N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen

N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen (PubChem CID 142399412) has the molecular formula C22H41F3N2O2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen.

Molecular Properties

Compound NameN-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen
PubChem CID142399412
Molecular FormulaC22H41F3N2O2
Molecular Weight422.58 g/mol
Exact Mass422.31
IUPAC NameN-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen
SMILESC=CNC1(c2ccc(F)c(OC(F)F)c2)CC1.CCCCCNC(C)(C)C.CO.[H][H].[H][H]
InChIInChI=1S/C12H12F3NO.C9H21N.CH4O.2H2/c1-2-16-12(5-6-12)8-3-4-9(13)10(7-8)17-11(14)15;1-5-6-7-8-10-9(2,3)4;1-2;;/h2-4,7,11,16H,1,5-6H2;10H,5-8H2,1-4H3;2H,1H3;2*1H
InChIKeyWVRFAWLPVAAUBQ-UHFFFAOYSA-N
XLogP5.81
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen?
The IUPAC name of N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen (CID 142399412) is N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen.
What is the SMILES notation for N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen?
The canonical SMILES for N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen is C=CNC1(c2ccc(F)c(OC(F)F)c2)CC1.CCCCCNC(C)(C)C.CO.[H][H].[H][H].
What is the InChIKey of N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen?
The InChIKey is WVRFAWLPVAAUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO.C9H21N.CH4O.2H2/c1-2-16-12(5-6-12)8-3-4-9(13)10(7-8)17-11(14)15;1-5-6-7-8-10-9(2,3)4;1-2;;/h2-4,7,11,16H,1,5-6H2;10H,5-8H2,1-4H3;2H,1H3;2*1H.
What are the key properties of N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen?
N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen has a molecular weight of 422.58 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylpentan-1-amine;1-[3-(difluoromethoxy)-4-fluorophenyl]-N-ethenylcyclopropan-1-amine;methanol;molecular hydrogen is sourced from PubChem (CID 142399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).