1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol

C14H20BrFN2O — CID 107532543

IUPAC1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CN)c(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O/c1-14(19)5-2-7-18(8-6-14)11-4-3-10(9-17)12(15)13(11)16/h3-4,19H,2,5-9,17H2,1H3
InChIKeySLFQFMVLLBTPCB-UHFFFAOYSA-N
MW331.23 g/mol
LogP2.79
Rot. Bonds2

About 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol

1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol (PubChem CID 107532543) has the molecular formula C14H20BrFN2O and a molecular weight of 331.23 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol
PubChem CID107532543
Molecular FormulaC14H20BrFN2O
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ccc(CN)c(Br)c2F)CC1
InChIInChI=1S/C14H20BrFN2O/c1-14(19)5-2-7-18(8-6-14)11-4-3-10(9-17)12(15)13(11)16/h3-4,19H,2,5-9,17H2,1H3
InChIKeySLFQFMVLLBTPCB-UHFFFAOYSA-N
XLogP2.79
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol (CID 107532543) is 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol is CC1(O)CCCN(c2ccc(CN)c(Br)c2F)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol?
The InChIKey is SLFQFMVLLBTPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O/c1-14(19)5-2-7-18(8-6-14)11-4-3-10(9-17)12(15)13(11)16/h3-4,19H,2,5-9,17H2,1H3.
What are the key properties of 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol?
1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol has a molecular weight of 331.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-bromo-2-fluorophenyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107532543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).