N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine

C13H17F2NO — CID 113348018

IUPACN-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2ccc(F)c(F)c2)CCCOC1
InChIInChI=1S/C13H17F2NO/c1-13(5-2-6-17-9-13)16-8-10-3-4-11(14)12(15)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyKPPGSRILYSOTOX-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.62
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine

N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine (PubChem CID 113348018) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
PubChem CID113348018
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2ccc(F)c(F)c2)CCCOC1
InChIInChI=1S/C13H17F2NO/c1-13(5-2-6-17-9-13)16-8-10-3-4-11(14)12(15)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3
InChIKeyKPPGSRILYSOTOX-UHFFFAOYSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methylphenyl)methyl]-3-methyloxan-3-amine
CID 106833865
N-[(2,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113347998
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-methyloxan-3-amine
CID 114113993
N-[(2-amino-3-fluorophenyl)methyl]-3-methyloxan-3-amine
CID 114113972
N-[(4-ethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897453
4-[[(3-methyloxan-3-yl)amino]methyl]benzamide
CID 103897385
N-[(3-bromo-4-fluorophenyl)methyl]-1-methylcyclobutan-1-amine
CID 115765892
3-[(3,4-difluorophenyl)methyl]oxan-3-ol
CID 82919488
2-fluoro-5-[[(4-methyloxan-4-yl)amino]methyl]benzonitrile
CID 107880462
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]oxan-3-amine
CID 113347999
N-[[4-(methoxymethyl)phenyl]methyl]-3-methyloxolan-3-amine
CID 113338521
3-methyl-N-[(4-phenylphenyl)methyl]oxolan-3-amine
CID 115768836

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine (CID 113348018) is N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine is CC1(NCc2ccc(F)c(F)c2)CCCOC1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine?
The InChIKey is KPPGSRILYSOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-13(5-2-6-17-9-13)16-8-10-3-4-11(14)12(15)7-10/h3-4,7,16H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine?
N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine has a molecular weight of 241.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine is sourced from PubChem (CID 113348018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).