4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide

C15H20BrFN2O — CID 43791702

IUPAC4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide
SMILESCC(NC1CCC(C(N)=O)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrFN2O/c1-9(11-4-7-14(17)13(16)8-11)19-12-5-2-10(3-6-12)15(18)20/h4,7-10,12,19H,2-3,5-6H2,1H3,(H2,18,20)
InChIKeyBGNVJDTXBKTGOM-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.28
Rot. Bonds4

About 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide

4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide (PubChem CID 43791702) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide
PubChem CID43791702
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Name4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide
SMILESCC(NC1CCC(C(N)=O)CC1)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H20BrFN2O/c1-9(11-4-7-14(17)13(16)8-11)19-12-5-2-10(3-6-12)15(18)20/h4,7-10,12,19H,2-3,5-6H2,1H3,(H2,18,20)
InChIKeyBGNVJDTXBKTGOM-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide (CID 43791702) is 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide is CC(NC1CCC(C(N)=O)CC1)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide?
The InChIKey is BGNVJDTXBKTGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-9(11-4-7-14(17)13(16)8-11)19-12-5-2-10(3-6-12)15(18)20/h4,7-10,12,19H,2-3,5-6H2,1H3,(H2,18,20).
What are the key properties of 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide?
4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide has a molecular weight of 343.24 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromo-4-fluorophenyl)ethylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 43791702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).