trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide

C15H20ClFN2O — CID 124685000

IUPACtrans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@H](N)C1
InChIInChI=1S/C15H20ClFN2O/c1-19(9-11-5-6-12(17)8-14(11)16)15(20)10-3-2-4-13(18)7-10/h5-6,8,10,13H,2-4,7,9,18H2,1H3/t10-,13-/m0/s1
InChIKeyNAOMCFQAPYTBED-GWCFXTLKSA-N
MW298.79 g/mol
LogP2.95
Rot. Bonds3

About trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide

trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 124685000) has the molecular formula C15H20ClFN2O and a molecular weight of 298.79 g/mol. Its IUPAC name is trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
PubChem CID124685000
Molecular FormulaC15H20ClFN2O
Molecular Weight298.79 g/mol
Exact Mass298.12
IUPAC Nametrans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@H](N)C1
InChIInChI=1S/C15H20ClFN2O/c1-19(9-11-5-6-12(17)8-14(11)16)15(20)10-3-2-4-13(18)7-10/h5-6,8,10,13H,2-4,7,9,18H2,1H3/t10-,13-/m0/s1
InChIKeyNAOMCFQAPYTBED-GWCFXTLKSA-N
XLogP2.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686979
trans-(1R,3R)-3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 124686974
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045904
cis-(1S,3R)-3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 124685973
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
3-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045582
3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119738433
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 124685790
3-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119681964
3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
CID 156608399
3-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119689736
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119320659

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide (CID 124685000) is trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide is CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CCC[C@H](N)C1.
What is the InChIKey of trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is NAOMCFQAPYTBED-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20ClFN2O/c1-19(9-11-5-6-12(17)8-14(11)16)15(20)10-3-2-4-13(18)7-10/h5-6,8,10,13H,2-4,7,9,18H2,1H3/t10-,13-/m0/s1.
What are the key properties of trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide?
trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 298.79 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 124685000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).