1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine

C14H19BrFNO — CID 62906086

IUPAC1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C14H19BrFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyBZHFNNIISVIHDN-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.15
Rot. Bonds4

About 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine

1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine (PubChem CID 62906086) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
PubChem CID62906086
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(Cc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C14H19BrFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10H2,1H3
InChIKeyBZHFNNIISVIHDN-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[(2-bromo-4-fluorophenyl)methyl]oxolan-3-yl]methanol
CID 66057540
1-[4-[(4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62906604
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194197
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904854
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026264
1-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 55131213
1-[4-[(4-ethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62905195
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62906967
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 62905405
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]propan-2-amine
CID 105374964
1-(4-benzyloxan-4-yl)-N-methylmethanamine
CID 62905192
2-bromo-1-[[1-(chloromethyl)cyclohexyl]methyl]-4-fluorobenzene
CID 66033772

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine (CID 62906086) is 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine is CNCC1(Cc2ccc(F)cc2Br)CCOCC1.
What is the InChIKey of 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
The InChIKey is BZHFNNIISVIHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-17-10-14(4-6-18-7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8,17H,4-7,9-10H2,1H3.
What are the key properties of 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine?
1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine has a molecular weight of 316.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 62906086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).