N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline

C18H23F3N2 — CID 143820492

IUPACN-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NC2CCC([C@@H]3CC4NC43)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2/c1-10-2-5-13(8-15(10)18(19,20)21)22-12-6-3-11(4-7-12)14-9-16-17(14)23-16/h2,5,8,11-12,14,16-17,22-23H,3-4,6-7,9H2,1H3/t11?,12?,14-,16?,17?/m0/s1
InChIKeyCWCGUOMDUTXORX-FWDDFMBSSA-N
MW324.39 g/mol
LogP4.34
Rot. Bonds3

About N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline

N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 143820492) has the molecular formula C18H23F3N2 and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline
PubChem CID143820492
Molecular FormulaC18H23F3N2
Molecular Weight324.39 g/mol
Exact Mass324.18
IUPAC NameN-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NC2CCC([C@@H]3CC4NC43)CC2)cc1C(F)(F)F
InChIInChI=1S/C18H23F3N2/c1-10-2-5-13(8-15(10)18(19,20)21)22-12-6-3-11(4-7-12)14-9-16-17(14)23-16/h2,5,8,11-12,14,16-17,22-23H,3-4,6-7,9H2,1H3/t11?,12?,14-,16?,17?/m0/s1
InChIKeyCWCGUOMDUTXORX-FWDDFMBSSA-N
XLogP4.34
TPSA33.97 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline with MolForge

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Related Compounds

N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
N-(4-ethylcyclohexyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455763
4-methyl-N-(4-propylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455741
4-methyl-N-(3-methylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63455931
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
4-methyl-3-(trifluoromethyl)-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63456101
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
5-[[2-[4-methyl-3-(trifluoromethyl)anilino]cyclopropyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 155113995
2-[4-(cyclopentylamino)phenyl]-6-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 174188200
2-[4-methyl-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103246962
4-chloro-N-(4-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 63423296
N-cyclopropyl-4-fluoro-3-methylaniline
CID 83694970

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline (CID 143820492) is N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NC2CCC([C@@H]3CC4NC43)CC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is CWCGUOMDUTXORX-FWDDFMBSSA-N. The full InChI is InChI=1S/C18H23F3N2/c1-10-2-5-13(8-15(10)18(19,20)21)22-12-6-3-11(4-7-12)14-9-16-17(14)23-16/h2,5,8,11-12,14,16-17,22-23H,3-4,6-7,9H2,1H3/t11?,12?,14-,16?,17?/m0/s1.
What are the key properties of N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline?
N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 324.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-5-azabicyclo[2.1.0]pentan-2-yl]cyclohexyl]-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 143820492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).