4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine

C10H14F3N3 — CID 115513579

IUPAC4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
SMILESCc1nccc(CNCCCC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3/c1-8-15-6-3-9(16-8)7-14-5-2-4-10(11,12)13/h3,6,14H,2,4-5,7H2,1H3
InChIKeyZXTGEFYNBKRXGW-UHFFFAOYSA-N
MW233.24 g/mol
LogP2.22
Rot. Bonds5

About 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine (PubChem CID 115513579) has the molecular formula C10H14F3N3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
PubChem CID115513579
Molecular FormulaC10H14F3N3
Molecular Weight233.24 g/mol
Exact Mass233.11
IUPAC Name4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
SMILESCc1nccc(CNCCCC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3/c1-8-15-6-3-9(16-8)7-14-5-2-4-10(11,12)13/h3,6,14H,2,4-5,7H2,1H3
InChIKeyZXTGEFYNBKRXGW-UHFFFAOYSA-N
XLogP2.22
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
CID 107445412
7-methyl-N-[(2-methylpyrimidin-4-yl)methyl]octan-1-amine
CID 62747506
4,4,4-trifluoro-N-(pyridin-2-ylmethyl)butan-1-amine
CID 79039082
4,4,4-trifluoro-N-(quinolin-2-ylmethyl)butan-1-amine
CID 79039070
N-[(2-methylpyrimidin-4-yl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723335
N-[[2-(3,3,3-trifluoropropyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 79964002
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
N-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 62326409
4,4,4-trifluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butan-1-amine
CID 115513642
N-[(2-methylpyrimidin-4-yl)methyl]-1-quinolin-2-ylmethanamine
CID 61016402

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine (CID 115513579) is 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine is Cc1nccc(CNCCCC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine?
The InChIKey is ZXTGEFYNBKRXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3/c1-8-15-6-3-9(16-8)7-14-5-2-4-10(11,12)13/h3,6,14H,2,4-5,7H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine has a molecular weight of 233.24 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 115513579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).