N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide

C12H17BrFNO — CID 24746777

IUPACN-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
SMILESBr.Fc1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C12H16FNO.BrH/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;/h1,3-4,7,12,14H,2,5-6,8-9H2;1H
InChIKeyGABQQQQEZHVSQA-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.67
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide

N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide (PubChem CID 24746777) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
PubChem CID24746777
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC NameN-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide
SMILESBr.Fc1cccc(CNCC2CCCO2)c1
InChIInChI=1S/C12H16FNO.BrH/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;/h1,3-4,7,12,14H,2,5-6,8-9H2;1H
InChIKeyGABQQQQEZHVSQA-UHFFFAOYSA-N
XLogP2.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide (CID 24746777) is N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide is Br.Fc1cccc(CNCC2CCCO2)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
The InChIKey is GABQQQQEZHVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO.BrH/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;/h1,3-4,7,12,14H,2,5-6,8-9H2;1H.
What are the key properties of N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide?
N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide has a molecular weight of 290.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrobromide is sourced from PubChem (CID 24746777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).