N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine

C13H17BrFNO — CID 79710773

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
SMILESFc1cc(Br)cc(CNCC2CCCCO2)c1
InChIInChI=1S/C13H17BrFNO/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2
InChIKeyTWCVQZPFHPRJCH-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.25
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine

N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine (PubChem CID 79710773) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
PubChem CID79710773
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine
SMILESFc1cc(Br)cc(CNCC2CCCCO2)c1
InChIInChI=1S/C13H17BrFNO/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2
InChIKeyTWCVQZPFHPRJCH-UHFFFAOYSA-N
XLogP3.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3,5-dichlorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014706
N-[(3-bromo-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600412
N-[(3,5-dimethoxyphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 54948810
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
N-[(3-bromo-5-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 79709953
N-[(2-bromo-4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43199306
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-(oxan-2-yl)methanamine
CID 11301932
[1-(3-bromo-5-fluorophenyl)-3-(oxolan-2-yl)propan-2-yl]hydrazine
CID 105198583
2,6-dichloro-4-[(oxolan-2-ylmethylamino)methyl]aniline
CID 82833111
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-2-yl)methanamine
CID 102835096
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 79708965
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine (CID 79710773) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine is Fc1cc(Br)cc(CNCC2CCCCO2)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine?
The InChIKey is TWCVQZPFHPRJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-11-5-10(6-12(15)7-11)8-16-9-13-3-1-2-4-17-13/h5-7,13,16H,1-4,8-9H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine has a molecular weight of 302.19 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 79710773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).