N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine

C11H14F3N — CID 81012969

IUPACN-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCNCCC(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H14F3N/c1-7(5-6-15-2)8-3-4-9(12)11(14)10(8)13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyYQNKQOGOYOUKHK-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.82
Rot. Bonds4

About N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine

N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 81012969) has the molecular formula C11H14F3N and a molecular weight of 217.23 g/mol. Its IUPAC name is N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID81012969
Molecular FormulaC11H14F3N
Molecular Weight217.23 g/mol
Exact Mass217.11
IUPAC NameN-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCNCCC(C)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H14F3N/c1-7(5-6-15-2)8-3-4-9(12)11(14)10(8)13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyYQNKQOGOYOUKHK-UHFFFAOYSA-N
XLogP2.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,3,4-trifluorophenyl)butyl]cyclopropanamine
CID 81018961
3-(4-bromo-3-chloro-2-fluorophenyl)-N-methylbutan-1-amine
CID 106763811
methyl 3-(2,3,4-trifluorophenyl)butanoate
CID 171372839
4-(2,3,4-trifluorophenyl)pentan-2-amine
CID 64721181
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol
CID 115829925
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 64532781
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
CID 105028635
4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 55186996
2-(2,3,4-trifluorophenyl)propanenitrile
CID 117046772
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
2-(2,3-difluoro-6-heptan-2-ylphenyl)-N-ethylethanamine
CID 130285247
3-(2,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 79018777

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine (CID 81012969) is N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine is CNCCC(C)c1ccc(F)c(F)c1F.
What is the InChIKey of N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is YQNKQOGOYOUKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N/c1-7(5-6-15-2)8-3-4-9(12)11(14)10(8)13/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine?
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 217.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 81012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).