[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine

C13H14BrF3N2 — CID 114900813

IUPAC[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
SMILESNCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2/c14-11-2-1-9(8-18)12(7-11)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6,8,18H2
InChIKeyYHXSFDMAUQNKHF-UHFFFAOYSA-N
MW335.17 g/mol
LogP3.61
Rot. Bonds2

About [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine

[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine (PubChem CID 114900813) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
PubChem CID114900813
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
SMILESNCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2/c14-11-2-1-9(8-18)12(7-11)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6,8,18H2
InChIKeyYHXSFDMAUQNKHF-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanol
CID 114490347
4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]benzaldehyde
CID 114490275
[3-fluoro-4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489481
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
[6-methyl-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanamine
CID 114489453
[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridinyl]methanamine
CID 114489498
(4-bromo-2-morpholin-4-ylphenyl)methanamine
CID 43364908
[2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methanamine
CID 114489683
[4-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]methanol
CID 114411385
[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489474
[4-bromo-2-(4,4-diethylpiperidin-1-yl)phenyl]methanamine
CID 63553277
[4-bromo-2-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43364922

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The IUPAC name of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine (CID 114900813) is [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine.
What is the SMILES notation for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The canonical SMILES for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine is NCc1ccc(Br)cc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
The InChIKey is YHXSFDMAUQNKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c14-11-2-1-9(8-18)12(7-11)19-5-3-10(4-6-19)13(15,16)17/h1-3,7H,4-6,8,18H2.
What are the key properties of [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine?
[4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine has a molecular weight of 335.17 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine is sourced from PubChem (CID 114900813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).