trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

C16H23F2NO3S — CID 96567808

IUPACtrans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1ccc(OC(F)F)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C16H23F2NO3S/c1-19(14-5-3-4-6-15(14)23(2,20)21)11-12-7-9-13(10-8-12)22-16(17)18/h7-10,14-16H,3-6,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyCEMMMONWLYPBFP-GJZGRUSLSA-N
MW347.43 g/mol
LogP3.08
Rot. Bonds6

About trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine

trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 96567808) has the molecular formula C16H23F2NO3S and a molecular weight of 347.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID96567808
Molecular FormulaC16H23F2NO3S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC Nametrans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine
SMILESCN(Cc1ccc(OC(F)F)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C16H23F2NO3S/c1-19(14-5-3-4-6-15(14)23(2,20)21)11-12-7-9-13(10-8-12)22-16(17)18/h7-10,14-16H,3-6,11H2,1-2H3/t14-,15-/m0/s1
InChIKeyCEMMMONWLYPBFP-GJZGRUSLSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-methylsulfonylcyclopentan-1-amine
CID 129421973
(3S,4R)-4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolan-3-ol
CID 126809236
4-[[4-(difluoromethoxy)phenyl]methyl-methylamino]oxolane-3-carboxylic acid
CID 66266684
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpiperidine-2-carboxamide
CID 103808021
1-N-methyl-1-N-[(4-propan-2-yloxyphenyl)methyl]cyclopentane-1,2-diamine
CID 115117506
1-(2,6-difluorophenyl)-2-[methyl-(2-methylsulfonylcyclohexyl)amino]ethanol
CID 111543944
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]ethanol
CID 110901993
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 51140706
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 62855560
2-amino-2-cyclopropyl-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 60938157
2-[carboxymethyl-[[4-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 65065686

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine (CID 96567808) is trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is CN(Cc1ccc(OC(F)F)cc1)[C@H]1CCCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is CEMMMONWLYPBFP-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23F2NO3S/c1-19(14-5-3-4-6-15(14)23(2,20)21)11-12-7-9-13(10-8-12)22-16(17)18/h7-10,14-16H,3-6,11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine?
trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 347.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 96567808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).