2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C14H19ClF3NO — CID 62514759

IUPAC2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)Cc1ccccc1Cl
InChIInChI=1S/C14H19ClF3NO/c1-19-9-11(6-7-20-10-14(16,17)18)8-12-4-2-3-5-13(12)15/h2-5,11,19H,6-10H2,1H3
InChIKeyOCONNOBFNSQJAW-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.69
Rot. Bonds8

About 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62514759) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62514759
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESCNCC(CCOCC(F)(F)F)Cc1ccccc1Cl
InChIInChI=1S/C14H19ClF3NO/c1-19-9-11(6-7-20-10-14(16,17)18)8-12-4-2-3-5-13(12)15/h2-5,11,19H,6-10H2,1H3
InChIKeyOCONNOBFNSQJAW-UHFFFAOYSA-N
XLogP3.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.69
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

2-[(2-bromophenyl)methyl]-N-methyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62514231
2-[(4-fluorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515043
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-propoxybutan-1-amine
CID 106456746
2-[(4-bromophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62515575
N-tert-butyl-2-[(2-chlorophenyl)methyl]-4-ethoxybutan-1-amine
CID 62515455
2-[(2-fluorophenyl)methyl]-N-methyl-4-propoxybutan-1-amine
CID 106456725
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
2-[(2-chlorophenyl)methyl]-N-methylundecan-1-amine
CID 63521234
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148263
N-[2-[(2-chlorophenyl)methyl]-3-(2,2,2-trifluoroethoxy)propyl]cyclopropanamine
CID 106705961
2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
N-[(2-chlorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 55031855

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62514759) is 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is CNCC(CCOCC(F)(F)F)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is OCONNOBFNSQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-19-9-11(6-7-20-10-14(16,17)18)8-12-4-2-3-5-13(12)15/h2-5,11,19H,6-10H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62514759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).