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

C15H20BrFN2O — CID 124686979

IUPACcis-(1R,3S)-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-MFKMUULPSA-N
MW343.24 g/mol
LogP3.06
Rot. Bonds3

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

cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 124686979) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID124686979
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC Namecis-(1R,3S)-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-MFKMUULPSA-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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Related Compounds

trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-prop-2-enylcyclohexane-1-carboxamide
CID 119764011
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
(3R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 124592944
cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethylcyclopentane-1-carboxamide
CID 124683545
trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124685000
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045904
(3-aminocyclohexyl)-(5-bromo-2-fluorophenyl)methanone
CID 116568928
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045582
3-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119689736
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119312640
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 124685790

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (CID 124686979) is cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-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 cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is GTZDXCWYMSDBBU-MFKMUULPSA-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 cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
cis-(1R,3S)-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 cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 124686979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).