N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine

C15H22F3NO2 — CID 105136599

IUPACN-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
SMILESCCCOCCC(Cc1ccc(OC(F)(F)F)cc1)NC
InChIInChI=1S/C15H22F3NO2/c1-3-9-20-10-8-13(19-2)11-12-4-6-14(7-5-12)21-15(16,17)18/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyDWAPAVFFPWRKSE-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.53
Rot. Bonds9

About N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine

N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine (PubChem CID 105136599) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
PubChem CID105136599
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC NameN-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
SMILESCCCOCCC(Cc1ccc(OC(F)(F)F)cc1)NC
InChIInChI=1S/C15H22F3NO2/c1-3-9-20-10-8-13(19-2)11-12-4-6-14(7-5-12)21-15(16,17)18/h4-7,13,19H,3,8-11H2,1-2H3
InChIKeyDWAPAVFFPWRKSE-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5,5-trifluoro-N-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 79954567
N-methyl-1-phenyl-4-propoxybutan-2-amine
CID 105084507
N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 55040773
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111
3-propyl-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 115787256
3-methoxy-N-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 79616456
N-methyl-1-[4-(trifluoromethyl)phenyl]octan-2-amine
CID 114752994
6,6,6-trifluoro-1-(4-methoxyphenyl)-N-methylhexan-2-amine
CID 115516486
[1-(4-chlorophenyl)-4-propoxybutan-2-yl]hydrazine
CID 105283291
[1-ethylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]hydrazine
CID 105225207
N-ethyl-1-propan-2-ylsulfanyl-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 65131725
1-(4-methoxyphenyl)-N-methyldecan-2-amine
CID 63416962

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine (CID 105136599) is N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine is CCCOCCC(Cc1ccc(OC(F)(F)F)cc1)NC.
What is the InChIKey of N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine?
The InChIKey is DWAPAVFFPWRKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-3-9-20-10-8-13(19-2)11-12-4-6-14(7-5-12)21-15(16,17)18/h4-7,13,19H,3,8-11H2,1-2H3.
What are the key properties of N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine?
N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine has a molecular weight of 305.34 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-propoxy-1-[4-(trifluoromethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 105136599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).