N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine

C14H20F3NO2 — CID 106704557

IUPACN-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine
SMILESCNC(C)CCc1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-11(18-2)3-4-12-5-7-13(8-6-12)20-10-19-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeySWJPWKDPBNYUDI-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.14
Rot. Bonds8

About N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine

N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine (PubChem CID 106704557) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine
PubChem CID106704557
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC NameN-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine
SMILESCNC(C)CCc1ccc(OCOCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-11(18-2)3-4-12-5-7-13(8-6-12)20-10-19-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeySWJPWKDPBNYUDI-UHFFFAOYSA-N
XLogP3.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(4-ethoxyphenyl)-N-methylbutan-2-amine
CID 93007407
4-[4-(cyclopropylmethoxymethoxy)phenyl]-N-methylbutan-2-amine
CID 106929163
N-methyl-1-[4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]propan-2-amine
CID 115494781
N-methyl-1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-amine
CID 115494634
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
CID 43185229
2-[4-[3-(methylamino)butyl]phenoxy]-N-propan-2-ylacetamide
CID 43279744
N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106722068
N-[[4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]cyclopropanamine
CID 106704511
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
CID 63999943
4-(4-cyclohexyloxyphenyl)-N-methylbutan-2-amine
CID 43279731

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine (CID 106704557) is N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine is CNC(C)CCc1ccc(OCOCC(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine?
The InChIKey is SWJPWKDPBNYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-11(18-2)3-4-12-5-7-13(8-6-12)20-10-19-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3.
What are the key properties of N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine?
N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine has a molecular weight of 291.31 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(2,2,2-trifluoroethoxymethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 106704557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).