trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide

C15H20BrFN2O — CID 124686974

IUPACtrans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCC[C@@H](N)C1
InChIInChI=1S/C15H20BrFN2O/c1-19(9-11-7-12(16)5-6-14(11)17)15(20)10-3-2-4-13(18)8-10/h5-7,10,13H,2-4,8-9,18H2,1H3/t10-,13-/m1/s1
InChIKeyGTZDXCWYMSDBBU-ZWNOBZJWSA-N
MW343.24 g/mol
LogP3.06
Rot. Bonds3

About trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide

trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 124686974) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID124686974
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Nametrans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCC[C@@H](N)C1
InChIInChI=1S/C15H20BrFN2O/c1-19(9-11-7-12(16)5-6-14(11)17)15(20)10-3-2-4-13(18)8-10/h5-7,10,13H,2-4,8-9,18H2,1H3/t10-,13-/m1/s1
InChIKeyGTZDXCWYMSDBBU-ZWNOBZJWSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (CID 124686974) is trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide is CN(Cc1cc(Br)ccc1F)C(=O)[C@@H]1CCC[C@@H](N)C1.
What is the InChIKey of trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is GTZDXCWYMSDBBU-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c1-19(9-11-7-12(16)5-6-14(11)17)15(20)10-3-2-4-13(18)8-10/h5-7,10,13H,2-4,8-9,18H2,1H3/t10-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 343.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 124686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).