N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine

C14H19BrF3NO — CID 82976250

IUPACN-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-4-7-19-9(2)12-8-11(15)5-6-13(12)20-10(3)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3
InChIKeyCHYCUZFVJQMIBX-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.84
Rot. Bonds6

About N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine (PubChem CID 82976250) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
PubChem CID82976250
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OC(C)C(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-4-7-19-9(2)12-8-11(15)5-6-13(12)20-10(3)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3
InChIKeyCHYCUZFVJQMIBX-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-propylpropanamide
CID 62392946
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
CID 82976180
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
1-[5-bromo-2-(4-methylpentan-2-yloxy)phenyl]-N-ethylethanamine
CID 82976432

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine (CID 82976250) is N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1OC(C)C(F)(F)F.
What is the InChIKey of N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine?
The InChIKey is CHYCUZFVJQMIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-4-7-19-9(2)12-8-11(15)5-6-13(12)20-10(3)14(16,17)18/h5-6,8-10,19H,4,7H2,1-3H3.
What are the key properties of N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82976250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).