N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine

C14H19BrF3NO — CID 64553534

IUPACN-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-7-19-10(2)12-9-11(15)4-5-13(12)20-8-6-14(16,17)18/h4-5,9-10,19H,3,6-8H2,1-2H3
InChIKeyJFLHNIGEWYYEDA-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.84
Rot. Bonds7

About N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine (PubChem CID 64553534) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
PubChem CID64553534
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC NameN-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCCC(F)(F)F
InChIInChI=1S/C14H19BrF3NO/c1-3-7-19-10(2)12-9-11(15)4-5-13(12)20-8-6-14(16,17)18/h4-5,9-10,19H,3,6-8H2,1-2H3
InChIKeyJFLHNIGEWYYEDA-UHFFFAOYSA-N
XLogP4.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
(1R)-1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethanol
CID 78996570
N-[1-[4-methyl-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64554154
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
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
N-[1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 62393061

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine (CID 64553534) is N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1OCCC(F)(F)F.
What is the InChIKey of N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is JFLHNIGEWYYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-3-7-19-10(2)12-9-11(15)4-5-13(12)20-8-6-14(16,17)18/h4-5,9-10,19H,3,6-8H2,1-2H3.
What are the key properties of N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 354.21 g/mol, XLogP of 4.84, 7 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-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64553534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).