1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C14H20BrF3N2O — CID 103148756

IUPAC1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1cncc(Br)c1
InChIInChI=1S/C14H20BrF3N2O/c1-2-4-20-13(3-5-21-10-14(16,17)18)7-11-6-12(15)9-19-8-11/h6,8-9,13,20H,2-5,7,10H2,1H3
InChIKeyNGQWGHSBFBPYKF-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.72
Rot. Bonds9

About 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148756) has the molecular formula C14H20BrF3N2O and a molecular weight of 369.23 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148756
Molecular FormulaC14H20BrF3N2O
Molecular Weight369.23 g/mol
Exact Mass368.07
IUPAC Name1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCCNC(CCOCC(F)(F)F)Cc1cncc(Br)c1
InChIInChI=1S/C14H20BrF3N2O/c1-2-4-20-13(3-5-21-10-14(16,17)18)7-11-6-12(15)9-19-8-11/h6,8-9,13,20H,2-5,7,10H2,1H3
InChIKeyNGQWGHSBFBPYKF-UHFFFAOYSA-N
XLogP3.72
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.72
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

[1-(5-bromo-3-pyridinyl)-4-propoxybutan-2-yl]hydrazine
CID 105334758
1-(5-bromo-3-pyridinyl)-N-propyldecan-2-amine
CID 105036606
1-(5-bromo-3-pyridinyl)-N-ethyl-4-(2-methoxyethoxy)butan-2-amine
CID 102928454
1-(3-bromophenyl)-N-propyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214582
1-(5-bromo-3-pyridinyl)-3-(3-fluorophenyl)-N-propylpropan-2-amine
CID 104801501
1-(5-bromo-3-pyridinyl)-3-(2-methylpropylsulfanyl)-N-propylpropan-2-amine
CID 104802361
1-(5-bromo-3-pyridinyl)-3,3-dimethyl-N-propylbutan-2-amine
CID 104801436
6-(5-bromo-3-pyridinyl)-N-propylhexan-3-amine
CID 104812007
1-(5-bromo-3-pyridinyl)-3-methoxy-3-methyl-N-propylpentan-2-amine
CID 116758395
6,6-dimethyl-N-propyl-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 103148699
1-(5-bromo-3-pyridinyl)pentan-2-ylhydrazine
CID 105202011
1-(5-bromo-3-pyridinyl)-N-ethyldecan-2-amine
CID 105036977

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148756) is 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCCNC(CCOCC(F)(F)F)Cc1cncc(Br)c1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is NGQWGHSBFBPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2O/c1-2-4-20-13(3-5-21-10-14(16,17)18)7-11-6-12(15)9-19-8-11/h6,8-9,13,20H,2-5,7,10H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 369.23 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-N-propyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).