3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline

C15H14BrClFNO — CID 43424780

IUPAC3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccccc1F
InChIInChI=1S/C15H14BrClFNO/c1-2-20-15-12(16)7-11(17)8-14(15)19-9-10-5-3-4-6-13(10)18/h3-8,19H,2,9H2,1H3
InChIKeySTWDOHWOJDVCJI-UHFFFAOYSA-N
MW358.64 g/mol
LogP5.25
Rot. Bonds5

About 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline

3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline (PubChem CID 43424780) has the molecular formula C15H14BrClFNO and a molecular weight of 358.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline
PubChem CID43424780
Molecular FormulaC15H14BrClFNO
Molecular Weight358.64 g/mol
Exact Mass356.99
IUPAC Name3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline
SMILESCCOc1c(Br)cc(Cl)cc1NCc1ccccc1F
InChIInChI=1S/C15H14BrClFNO/c1-2-20-15-12(16)7-11(17)8-14(15)19-9-10-5-3-4-6-13(10)18/h3-8,19H,2,9H2,1H3
InChIKeySTWDOHWOJDVCJI-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.64
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-Bromo-6-chloro-3,4-dihydro-2H-benzo[1,4]oxazine hydrochloride
CID 74889864
5-bromo-2-[(4-chlorophenyl)methoxy]-N,N-diethylaniline
CID 76323541
3-Bromo-5-chloro-2-[(5-chloro-2-fluorophenyl)methoxy]aniline
CID 103046232
3-Bromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-fluoroaniline
CID 103046233
8-bromo-3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 166819680
N-[2-(2-bromo-4-chlorophenoxy)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 134869632
N-[2-(2-bromo-4-chlorophenoxy)phenyl]formamide
CID 134892412
(3R)-3-(4-bromophenyl)-6-chloro-3,4-dihydro-2H-1,4-benzoxazine
CID 135040548
2-(2-bromo-4-fluorophenoxy)-N-[5-chloro-2-(3-methylphenoxy)phenyl]acetamide
CID 2086544
2-(2-bromo-4-chlorophenoxy)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2627396
1-[(5-Bromo-2-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3509007
1-[(3-Bromo-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3817748

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline (CID 43424780) is 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline is CCOc1c(Br)cc(Cl)cc1NCc1ccccc1F.
What is the InChIKey of 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline?
The InChIKey is STWDOHWOJDVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClFNO/c1-2-20-15-12(16)7-11(17)8-14(15)19-9-10-5-3-4-6-13(10)18/h3-8,19H,2,9H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline?
3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline has a molecular weight of 358.64 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-ethoxy-N-[(2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 43424780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).