N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine

C11H13BrClF3N2 — CID 80670303

IUPACN-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)N(CCBr)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13BrClF3N2/c1-7(2)18(4-3-12)10-9(13)5-8(6-17-10)11(14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyFRKDVJVMCRGYOA-UHFFFAOYSA-N
MW345.59 g/mol
LogP4.36
Rot. Bonds4

About N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine

N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 80670303) has the molecular formula C11H13BrClF3N2 and a molecular weight of 345.59 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID80670303
Molecular FormulaC11H13BrClF3N2
Molecular Weight345.59 g/mol
Exact Mass343.99
IUPAC NameN-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)N(CCBr)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H13BrClF3N2/c1-7(2)18(4-3-12)10-9(13)5-8(6-17-10)11(14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyFRKDVJVMCRGYOA-UHFFFAOYSA-N
XLogP4.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-propan-2-ylamino]acetic acid
CID 60829528
3-chloro-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 14933767
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]propan-2-ol
CID 55037938
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]butanoic acid
CID 62825663
3-chloro-N-methyl-N-[(2S)-1-methylsulfonylpropan-2-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 95345894
1-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-N,4-dimethylpentane-1,3-diamine
CID 115318124
N-(2-bromoethyl)-3-chloro-N-propan-2-ylpyridin-2-amine
CID 80670684
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]propanenitrile
CID 54992825
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-ethylamino]-2-methylpropanoic acid
CID 62852767
(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;hydrochloride
CID 142503813
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-N-methylcyclohexane-1,4-diamine
CID 79115291
3-[(5-bromo-3-chloro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103582964

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine (CID 80670303) is N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine is CC(C)N(CCBr)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is FRKDVJVMCRGYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClF3N2/c1-7(2)18(4-3-12)10-9(13)5-8(6-17-10)11(14,15)16/h5-7H,3-4H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine?
N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 345.59 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-chloro-N-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 80670303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).