N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine

C13H17BrFNO — CID 171906168

IUPACN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine
SMILESCc1cc(CNC2CCOCC2)c(F)cc1Br
InChIInChI=1S/C13H17BrFNO/c1-9-6-10(13(15)7-12(9)14)8-16-11-2-4-17-5-3-11/h6-7,11,16H,2-5,8H2,1H3
InChIKeyBJZPYONDVHBITL-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.17
Rot. Bonds3

About N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine

N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine (PubChem CID 171906168) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine
PubChem CID171906168
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine
SMILESCc1cc(CNC2CCOCC2)c(F)cc1Br
InChIInChI=1S/C13H17BrFNO/c1-9-6-10(13(15)7-12(9)14)8-16-11-2-4-17-5-3-11/h6-7,11,16H,2-5,8H2,1H3
InChIKeyBJZPYONDVHBITL-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,4,5-trimethylphenyl)methyl]oxan-4-amine
CID 43778528
N-[(2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 115632214
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]oxan-4-amine
CID 162340810
N-[(5-bromo-2-chlorophenyl)methyl]oxan-4-amine
CID 115732123
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
CID 171906163
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-4-amine
CID 64988294
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
N-[[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl]oxan-4-amine
CID 25299461
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
1-bromo-5-(chloromethyl)-4-fluoro-2-methylbenzene
CID 130090932

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine?
The IUPAC name of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine (CID 171906168) is N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine.
What is the SMILES notation for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine?
The canonical SMILES for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine is Cc1cc(CNC2CCOCC2)c(F)cc1Br.
What is the InChIKey of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine?
The InChIKey is BJZPYONDVHBITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9-6-10(13(15)7-12(9)14)8-16-11-2-4-17-5-3-11/h6-7,11,16H,2-5,8H2,1H3.
What are the key properties of N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine?
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine has a molecular weight of 302.19 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]oxan-4-amine is sourced from PubChem (CID 171906168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).