N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine

C16H22F3NO — CID 82783287

IUPACN-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
SMILESCc1ccccc1C(CNC1CC1)OCCCC(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-12-5-2-3-6-14(12)15(11-20-13-7-8-13)21-10-4-9-16(17,18)19/h2-3,5-6,13,15,20H,4,7-11H2,1H3
InChIKeyKTLWHMPNRFYVSZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.15
Rot. Bonds8

About N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine

N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine (PubChem CID 82783287) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
PubChem CID82783287
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC NameN-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine
SMILESCc1ccccc1C(CNC1CC1)OCCCC(F)(F)F
InChIInChI=1S/C16H22F3NO/c1-12-5-2-3-6-14(12)15(11-20-13-7-8-13)21-10-4-9-16(17,18)19/h2-3,5-6,13,15,20H,4,7-11H2,1H3
InChIKeyKTLWHMPNRFYVSZ-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methylphenyl)-2-(3,3,3-trifluoropropoxy)ethyl]cyclopropanamine
CID 82957812
N-[2-phenyl-2-(3,3,3-trifluoropropoxy)ethyl]cyclopropanamine
CID 82959482
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-2-methylbenzene
CID 82792149
N-[2-(2-methylphenyl)-2-(2-methylpropoxy)ethyl]cyclopropanamine
CID 62105981
2-(2-bromophenyl)-N-methyl-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82792734
1-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788381
N-(2-pentoxy-2-phenylethyl)cyclopropanamine
CID 55036631
N-[2-(2-methylphenyl)butyl]cyclopropanamine
CID 79421511
N-[2-methyl-3-(2-methylphenyl)butyl]cyclopropanamine
CID 81015304
N-[2-(3,3-dimethylbutoxy)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 66227133
N-[2-(3-methoxypropoxy)-2-(2-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108762
N-[2-(2-cyclopropylethoxy)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 106204944

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine?
The IUPAC name of N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine (CID 82783287) is N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine?
The canonical SMILES for N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine is Cc1ccccc1C(CNC1CC1)OCCCC(F)(F)F.
What is the InChIKey of N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine?
The InChIKey is KTLWHMPNRFYVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-12-5-2-3-6-14(12)15(11-20-13-7-8-13)21-10-4-9-16(17,18)19/h2-3,5-6,13,15,20H,4,7-11H2,1H3.
What are the key properties of N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine?
N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine has a molecular weight of 301.35 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethyl]cyclopropanamine is sourced from PubChem (CID 82783287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).