N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C12H17ClF3N3 — CID 106354403

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3/c1-11(2,3)8(4-6-13)18-10-17-7-5-9(19-10)12(14,15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyHGQPXWGSTIQJEK-UHFFFAOYSA-N
MW295.74 g/mol
LogP3.95
Rot. Bonds4

About N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 106354403) has the molecular formula C12H17ClF3N3 and a molecular weight of 295.74 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID106354403
Molecular FormulaC12H17ClF3N3
Molecular Weight295.74 g/mol
Exact Mass295.11
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)(C)C(CCCl)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H17ClF3N3/c1-11(2,3)8(4-6-13)18-10-17-7-5-9(19-10)12(14,15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18,19)
InChIKeyHGQPXWGSTIQJEK-UHFFFAOYSA-N
XLogP3.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 114150928
N-(1-chloro-4-methylpentan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 65029180
N-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 2796113
N-butan-2-yl-4-(trifluoromethyl)pyrimidin-2-amine
CID 60732408
4-methyl-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,3-diamine
CID 106357554
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106845038
(2R)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 95620017
2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]propan-1-ol
CID 56786340
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
N,3,3-trimethyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]butan-2-amine
CID 64586268
N-[1-(4-chlorophenyl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 60726904
N-(1-chloro-4,4-dimethylpentan-3-yl)-5-(trifluoromethyl)pyridin-2-amine
CID 106354398

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 106354403) is N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine is CC(C)(C)C(CCCl)Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HGQPXWGSTIQJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3/c1-11(2,3)8(4-6-13)18-10-17-7-5-9(19-10)12(14,15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 295.74 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 106354403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).