5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

C17H19BrFNO — CID 43555336

IUPAC5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-17-10-14(18)6-9-16(17)19/h4-12,20H,1-3H3
InChIKeyKWHCPJCTKAJEMP-UHFFFAOYSA-N
MW352.25 g/mol
LogP5.55
Rot. Bonds5

About 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline

5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (PubChem CID 43555336) has the molecular formula C17H19BrFNO and a molecular weight of 352.25 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
PubChem CID43555336
Molecular FormulaC17H19BrFNO
Molecular Weight352.25 g/mol
Exact Mass351.06
IUPAC Name5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
SMILESCC(C)Oc1ccc(C(C)Nc2cc(Br)ccc2F)cc1
InChIInChI=1S/C17H19BrFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-17-10-14(18)6-9-16(17)19/h4-12,20H,1-3H3
InChIKeyKWHCPJCTKAJEMP-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.25
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dibromo-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43736715
5-bromo-2-fluoro-N-(1-naphthalen-2-ylethyl)aniline
CID 43555393
5-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluoroaniline
CID 43555308
5-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2-fluoroaniline
CID 43555248
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
4-bromo-2-fluoro-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43192619
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
5-bromo-2-fluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62091558
2-bromo-5-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 82745570
5-fluoro-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43097181
5-bromo-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-fluoroaniline
CID 43555233
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The IUPAC name of 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline (CID 43555336) is 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is CC(C)Oc1ccc(C(C)Nc2cc(Br)ccc2F)cc1.
What is the InChIKey of 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
The InChIKey is KWHCPJCTKAJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNO/c1-11(2)21-15-7-4-13(5-8-15)12(3)20-17-10-14(18)6-9-16(17)19/h4-12,20H,1-3H3.
What are the key properties of 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline?
5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline has a molecular weight of 352.25 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline is sourced from PubChem (CID 43555336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).