N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C10H13ClF3N3O — CID 114150928

IUPACN-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCC(CCCl)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H13ClF3N3O/c1-18-6-7(2-4-11)16-9-15-5-3-8(17-9)10(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,15,16,17)
InChIKeyHFOVZPVGNNGTQV-UHFFFAOYSA-N
MW283.68 g/mol
LogP2.55
Rot. Bonds6

About N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114150928) has the molecular formula C10H13ClF3N3O and a molecular weight of 283.68 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114150928
Molecular FormulaC10H13ClF3N3O
Molecular Weight283.68 g/mol
Exact Mass283.07
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCOCC(CCCl)Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C10H13ClF3N3O/c1-18-6-7(2-4-11)16-9-15-5-3-8(17-9)10(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,15,16,17)
InChIKeyHFOVZPVGNNGTQV-UHFFFAOYSA-N
XLogP2.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106354403
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
N-(4-chloro-1-methoxybutan-2-yl)-4,6-dimethylpyrimidin-2-amine
CID 106153905
(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-(1-chloro-3-methoxypropan-2-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 106181325
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
N-(4-chloro-1-methoxybutan-2-yl)-3-ethoxypyridin-2-amine
CID 106154134

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 114150928) is N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is COCC(CCCl)Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HFOVZPVGNNGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3O/c1-18-6-7(2-4-11)16-9-15-5-3-8(17-9)10(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,15,16,17).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 283.68 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114150928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).