N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide

C12H13BrF3NO2 — CID 75391898

IUPACN-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide
SMILESCOc1c(Br)cccc1CCNC(=O)CC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-19-11-8(3-2-4-9(11)13)5-6-17-10(18)7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyBKAVDFZPNWSSHQ-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.07
Rot. Bonds5

About N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide

N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide (PubChem CID 75391898) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide
PubChem CID75391898
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide
SMILESCOc1c(Br)cccc1CCNC(=O)CC(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-19-11-8(3-2-4-9(11)13)5-6-17-10(18)7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18)
InChIKeyBKAVDFZPNWSSHQ-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-N-[3-(hydroxymethyl)-2-methoxyphenyl]propanamide
CID 71056739
methyl 4-[2-(2-bromophenyl)ethylamino]-4-oxobutanoate
CID 115174690
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-4,4,4-trifluorobut-2-enamide
CID 167855539
(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
CID 170157678
N-[2-(3-bromo-2-chlorophenyl)ethyl]-2-chloroacetamide
CID 166431390
(3-bromo-2-methoxyphenyl)methanamine;hydrochloride
CID 71755622
4-bromo-N-[2-(2-methoxyphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 112529275
1-bromo-2-methoxy-3-(nitrosomethyl)benzene
CID 88892699
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60589869
2-(2-fluorophenyl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]acetamide
CID 113095667
2-[2-(aminomethyl)-6-bromophenoxy]-N-butylacetamide
CID 54956433

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide (CID 75391898) is N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide is COc1c(Br)cccc1CCNC(=O)CC(F)(F)F.
What is the InChIKey of N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is BKAVDFZPNWSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-19-11-8(3-2-4-9(11)13)5-6-17-10(18)7-12(14,15)16/h2-4H,5-7H2,1H3,(H,17,18).
What are the key properties of N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide?
N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 340.14 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-2-methoxyphenyl)ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 75391898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).