(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine

C9H19F2N — CID 58715289

IUPAC(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine
SMILESCC(C)N[C@@H](CC(F)F)C(C)C
InChIInChI=1S/C9H19F2N/c1-6(2)8(5-9(10)11)12-7(3)4/h6-9,12H,5H2,1-4H3/t8-/m0/s1
InChIKeyZJIXRJOHWPZOJK-QMMMGPOBSA-N
MW179.25 g/mol
LogP2.66
Rot. Bonds5

About (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine

(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine (PubChem CID 58715289) has the molecular formula C9H19F2N and a molecular weight of 179.25 g/mol. Its IUPAC name is (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine
PubChem CID58715289
Molecular FormulaC9H19F2N
Molecular Weight179.25 g/mol
Exact Mass179.15
IUPAC Name(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine
SMILESCC(C)N[C@@H](CC(F)F)C(C)C
InChIInChI=1S/C9H19F2N/c1-6(2)8(5-9(10)11)12-7(3)4/h6-9,12H,5H2,1-4H3/t8-/m0/s1
InChIKeyZJIXRJOHWPZOJK-QMMMGPOBSA-N
XLogP2.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The IUPAC name of (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine (CID 58715289) is (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine.
What is the SMILES notation for (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The canonical SMILES for (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine is CC(C)N[C@@H](CC(F)F)C(C)C.
What is the InChIKey of (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine?
The InChIKey is ZJIXRJOHWPZOJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19F2N/c1-6(2)8(5-9(10)11)12-7(3)4/h6-9,12H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine?
(3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine has a molecular weight of 179.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-difluoro-4-methyl-N-propan-2-ylpentan-3-amine is sourced from PubChem (CID 58715289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).