N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine

C13H17F2NO — CID 114199534

IUPACN-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Oc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C13H17F2NO/c1-9(2)16-8-13(3-4-13)17-12-6-10(14)5-11(15)7-12/h5-7,9,16H,3-4,8H2,1-2H3
InChIKeyPDFYJWKYINBWCW-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.87
Rot. Bonds5

About N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine

N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine (PubChem CID 114199534) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine
PubChem CID114199534
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Oc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C13H17F2NO/c1-9(2)16-8-13(3-4-13)17-12-6-10(14)5-11(15)7-12/h5-7,9,16H,3-4,8H2,1-2H3
InChIKeyPDFYJWKYINBWCW-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine (CID 114199534) is N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine is CC(C)NCC1(Oc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine?
The InChIKey is PDFYJWKYINBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9(2)16-8-13(3-4-13)17-12-6-10(14)5-11(15)7-12/h5-7,9,16H,3-4,8H2,1-2H3.
What are the key properties of N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine?
N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine has a molecular weight of 241.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,5-difluorophenoxy)cyclopropyl]methyl]propan-2-amine is sourced from PubChem (CID 114199534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).