2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline

C15H14BrF3N2 — CID 82736346

IUPAC2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
SMILESCCc1cccnc1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H14BrF3N2/c1-2-10-4-3-7-20-14(10)9-21-13-6-5-11(8-12(13)16)15(17,18)19/h3-8,21H,2,9H2,1H3
InChIKeyOLQSYMVZXHXKRV-UHFFFAOYSA-N
MW359.19 g/mol
LogP5.04
Rot. Bonds4

About 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 82736346) has the molecular formula C15H14BrF3N2 and a molecular weight of 359.19 g/mol. Its IUPAC name is 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID82736346
Molecular FormulaC15H14BrF3N2
Molecular Weight359.19 g/mol
Exact Mass358.03
IUPAC Name2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline
SMILESCCc1cccnc1CNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C15H14BrF3N2/c1-2-10-4-3-7-20-14(10)9-21-13-6-5-11(8-12(13)16)15(17,18)19/h3-8,21H,2,9H2,1H3
InChIKeyOLQSYMVZXHXKRV-UHFFFAOYSA-N
XLogP5.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.19
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(pyridazin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 106896638
3-chloro-N-[(3-ethyl-2-pyridinyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 82737497
2-bromo-N-[(3-methyl-4-pyridinyl)methyl]-4-(trifluoromethyl)aniline
CID 114701044
4-bromo-2-[(3-ethyl-2-pyridinyl)methylamino]benzoic acid
CID 114907475
2-bromo-4-[(3-ethyl-2-pyridinyl)methylamino]-3-fluorobenzenecarbothioamide
CID 107535317
2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(trifluoromethyl)aniline
CID 103846358
4,5-dichloro-2-N-[(3-ethyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 82740922
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
4-bromo-5-[(3-ethyl-2-pyridinyl)methylamino]-2-methylpyridazin-3-one
CID 114440933
[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115512029
2-bromo-N-[2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)aniline
CID 115511442

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline (CID 82736346) is 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline is CCc1cccnc1CNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is OLQSYMVZXHXKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2/c1-2-10-4-3-7-20-14(10)9-21-13-6-5-11(8-12(13)16)15(17,18)19/h3-8,21H,2,9H2,1H3.
What are the key properties of 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 359.19 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-ethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 82736346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).