1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide

C13H16BrF3N4 — CID 107162239

IUPAC1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1(C)CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N4/c1-12(11(18)19)2-4-21(5-3-12)10-9(13(15,16)17)6-8(14)7-20-10/h6-7H,2-5H2,1H3,(H3,18,19)
InChIKeyCQISWKSASHTAIE-UHFFFAOYSA-N
MW365.20 g/mol
LogP3.41
Rot. Bonds2

About 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide

1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide (PubChem CID 107162239) has the molecular formula C13H16BrF3N4 and a molecular weight of 365.20 g/mol. Its IUPAC name is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide
PubChem CID107162239
Molecular FormulaC13H16BrF3N4
Molecular Weight365.20 g/mol
Exact Mass364.05
IUPAC Name1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide
SMILES[H]/N=C(\N)C1(C)CCN(c2ncc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H16BrF3N4/c1-12(11(18)19)2-4-21(5-3-12)10-9(13(15,16)17)6-8(14)7-20-10/h6-7H,2-5H2,1H3,(H3,18,19)
InChIKeyCQISWKSASHTAIE-UHFFFAOYSA-N
XLogP3.41
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

8-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 106795827
4-methyl-1-(3-methylpyrazin-2-yl)piperidine-4-carboximidamide
CID 107162294
5-bromo-2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106796935
1-[1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-N-methylmethanamine
CID 106796530
5-bromo-2-(3-bromopyrrolidin-1-yl)-3-(trifluoromethyl)pyridine
CID 106797048
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-methylpiperidine-4-carboximidamide
CID 107162197
9-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-1,4-dioxa-9-azaspiro[4.5]decane
CID 106795828
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-3-ethylpiperidin-4-amine
CID 106796608
4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-hydroxymorpholine-2-carboximidamide
CID 106795885
4-methyl-1-(3-methylquinoxalin-2-yl)piperidine-4-carboximidamide
CID 107162205
4-[4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 155981514
5-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106796587

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide (CID 107162239) is 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide is [H]/N=C(\N)C1(C)CCN(c2ncc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide?
The InChIKey is CQISWKSASHTAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N4/c1-12(11(18)19)2-4-21(5-3-12)10-9(13(15,16)17)6-8(14)7-20-10/h6-7H,2-5H2,1H3,(H3,18,19).
What are the key properties of 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide?
1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide has a molecular weight of 365.20 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-4-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 107162239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).