N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine

C13H17BrF3N — CID 143282104

IUPACN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-7-18(4-2)9-10-8-11(13(15,16)17)5-6-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQRQVFXBGGXNFBY-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.70
Rot. Bonds5

About N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine

N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine (PubChem CID 143282104) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
PubChem CID143282104
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC NameN-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
SMILESCCCN(CC)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-7-18(4-2)9-10-8-11(13(15,16)17)5-6-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQRQVFXBGGXNFBY-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine?
The IUPAC name of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine (CID 143282104) is N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine?
The canonical SMILES for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine is CCCN(CC)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine?
The InChIKey is QRQVFXBGGXNFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-3-7-18(4-2)9-10-8-11(13(15,16)17)5-6-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine?
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine has a molecular weight of 324.18 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine is sourced from PubChem (CID 143282104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).