N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine

C9H11ClF3N3 — CID 106845038

IUPACN-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCCCCl)n1
InChIInChI=1S/C9H11ClF3N3/c10-4-1-2-5-14-8-15-6-3-7(16-8)9(11,12)13/h3,6H,1-2,4-5H2,(H,14,15,16)
InChIKeyVLTIIWZYWAVLLT-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.93
Rot. Bonds5

About N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 106845038) has the molecular formula C9H11ClF3N3 and a molecular weight of 253.65 g/mol. Its IUPAC name is N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID106845038
Molecular FormulaC9H11ClF3N3
Molecular Weight253.65 g/mol
Exact Mass253.06
IUPAC NameN-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCCCCl)n1
InChIInChI=1S/C9H11ClF3N3/c10-4-1-2-5-14-8-15-6-3-7(16-8)9(11,12)13/h3,6H,1-2,4-5H2,(H,14,15,16)
InChIKeyVLTIIWZYWAVLLT-UHFFFAOYSA-N
XLogP2.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,5-diamine
CID 107323566
N-hex-5-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 113255994
N-pent-4-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 103704497
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133347428
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 79363335
4,4-dimethyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]hexanoic acid
CID 65285293
N-(1-chloro-4,4-dimethylpentan-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106354403
N-[2-(2-methylpropoxy)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 115586276
2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethoxy]acetamide
CID 103766936
N-[2-(4-phenylpyrimidin-2-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 72844452

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 106845038) is N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NCCCCCl)n1.
What is the InChIKey of N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VLTIIWZYWAVLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3/c10-4-1-2-5-14-8-15-6-3-7(16-8)9(11,12)13/h3,6H,1-2,4-5H2,(H,14,15,16).
What are the key properties of N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 253.65 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 106845038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).