1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine

C12H23F3N2 — CID 55249784

IUPAC1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine
SMILESCCC(N)C(N1CCCC(C)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-3-10(16)11(12(13,14)15)17-7-4-5-9(2)6-8-17/h9-11H,3-8,16H2,1-2H3
InChIKeyVULMSUNHZFXZJJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.78
Rot. Bonds3

About 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine

1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine (PubChem CID 55249784) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine
PubChem CID55249784
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine
SMILESCCC(N)C(N1CCCC(C)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-3-10(16)11(12(13,14)15)17-7-4-5-9(2)6-8-17/h9-11H,3-8,16H2,1-2H3
InChIKeyVULMSUNHZFXZJJ-UHFFFAOYSA-N
XLogP2.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine (CID 55249784) is 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine is CCC(N)C(N1CCCC(C)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine?
The InChIKey is VULMSUNHZFXZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-3-10(16)11(12(13,14)15)17-7-4-5-9(2)6-8-17/h9-11H,3-8,16H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine?
1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine has a molecular weight of 252.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(4-methylazepan-1-yl)pentan-3-amine is sourced from PubChem (CID 55249784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).