3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine

C14H19BrFNO — CID 106469322

IUPAC3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNO/c1-2-17-14-5-6-18-9-11(14)7-10-3-4-13(16)12(15)8-10/h3-4,8,11,14,17H,2,5-7,9H2,1H3
InChIKeyCESRFBNVJMBKIB-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.15
Rot. Bonds4

About 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine

3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine (PubChem CID 106469322) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine
PubChem CID106469322
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H19BrFNO/c1-2-17-14-5-6-18-9-11(14)7-10-3-4-13(16)12(15)8-10/h3-4,8,11,14,17H,2,5-7,9H2,1H3
InChIKeyCESRFBNVJMBKIB-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

N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]oxan-4-amine
CID 117818253
[4-[[(2R)-2-(3-bromophenyl)propyl]amino]oxan-4-yl]methanol
CID 97610971
3-(5-Bromo-2-fluorobenzyloxy)-1-(piperidin-2-yl)propane
CID 21195945
3-[2-(2-Fluoro-5-bromobenzyloxy)ethyl]piperidine
CID 21196120
N-(3-Bromo-4-fluorobenzyl)tetrahydro-2H-pyran-4-amine
CID 43609892
N-[(2S)-2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 58458197
N-[2-(4-bromo-3-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 58458299
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine
CID 66670157
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 66670230
N-[(2S)-2-(4-bromo-2-fluorophenyl)-4-methyl-3-methylidenepentyl]oxan-4-amine
CID 66767370
3-(5-Bromo-2-fluorophenyl)-3-methylmorpholine
CID 83558060
(3R)-3-(5-bromo-2-fluorophenyl)-3-methylmorpholine
CID 96178687

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine (CID 106469322) is 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine is CCNC1CCOCC1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine?
The InChIKey is CESRFBNVJMBKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-2-17-14-5-6-18-9-11(14)7-10-3-4-13(16)12(15)8-10/h3-4,8,11,14,17H,2,5-7,9H2,1H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine?
3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine 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 3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyloxan-4-amine is sourced from PubChem (CID 106469322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).