4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine

C12H25F3N2 — CID 55001955

IUPAC4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine
SMILESCCCCCN(C(C)C)C(CCN)C(F)(F)F
InChIInChI=1S/C12H25F3N2/c1-4-5-6-9-17(10(2)3)11(7-8-16)12(13,14)15/h10-11H,4-9,16H2,1-3H3
InChIKeyJINFGQGGTGKETD-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.17
Rot. Bonds8

About 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine

4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine (PubChem CID 55001955) has the molecular formula C12H25F3N2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine
PubChem CID55001955
Molecular FormulaC12H25F3N2
Molecular Weight254.34 g/mol
Exact Mass254.20
IUPAC Name4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine
SMILESCCCCCN(C(C)C)C(CCN)C(F)(F)F
InChIInChI=1S/C12H25F3N2/c1-4-5-6-9-17(10(2)3)11(7-8-16)12(13,14)15/h10-11H,4-9,16H2,1-3H3
InChIKeyJINFGQGGTGKETD-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(propan-2-yl)heptadecan-1-amine
CID 138744995
2-[(4-amino-1,1,1-trifluorobutan-2-yl)-butylamino]acetamide
CID 55002752
2-methyl-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine
CID 79409903
N',N'-di(propan-2-yl)butane-1,4-diamine
CID 15365351
N,N-di(propan-2-yl)butan-1-amine
CID 11062646
4-amino-2-methyl-N,N-dipentylbutanamide
CID 80542996
4,4,4-trifluoro-3-methylbutan-1-amine
CID 10464414
3-N-ethyl-4,4,4-trifluoro-3-N-(2-methoxyethyl)butane-1,3-diamine
CID 61444704
2-[1-[pentyl(propan-2-yl)amino]ethyl]benzene-1,3-diol
CID 107711825
3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
2-amino-2-methyl-4-[pentyl(propan-2-yl)amino]pentan-1-ol
CID 64827745
N,N-dibutyl-N',N'-di(propan-2-yl)tetradecane-1,14-diamine
CID 91807307

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine?
The IUPAC name of 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine (CID 55001955) is 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine.
What is the SMILES notation for 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine?
The canonical SMILES for 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine is CCCCCN(C(C)C)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine?
The InChIKey is JINFGQGGTGKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2/c1-4-5-6-9-17(10(2)3)11(7-8-16)12(13,14)15/h10-11H,4-9,16H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine?
4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine has a molecular weight of 254.34 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-N-pentyl-3-N-propan-2-ylbutane-1,3-diamine is sourced from PubChem (CID 55001955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).