2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine

C11H19F2NO — CID 143900815

IUPAC2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine
SMILESCC1OCC=C[C@H]1C(C)C(CN)C(F)F
InChIInChI=1S/C11H19F2NO/c1-7(10(6-14)11(12)13)9-4-3-5-15-8(9)2/h3-4,7-11H,5-6,14H2,1-2H3/t7?,8?,9-,10?/m0/s1
InChIKeyNSOHLEHASARYPV-HTEYAMCKSA-N
MW219.27 g/mol
LogP2.05
Rot. Bonds4

About 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine

2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine (PubChem CID 143900815) has the molecular formula C11H19F2NO and a molecular weight of 219.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine
PubChem CID143900815
Molecular FormulaC11H19F2NO
Molecular Weight219.27 g/mol
Exact Mass219.14
IUPAC Name2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine
SMILESCC1OCC=C[C@H]1C(C)C(CN)C(F)F
InChIInChI=1S/C11H19F2NO/c1-7(10(6-14)11(12)13)9-4-3-5-15-8(9)2/h3-4,7-11H,5-6,14H2,1-2H3/t7?,8?,9-,10?/m0/s1
InChIKeyNSOHLEHASARYPV-HTEYAMCKSA-N
XLogP2.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-2,3-dimethyl-2,6-dihydropyran-3-yl]-3,3-difluoropropan-1-amine
CID 70240603
5-(3,3-Difluorocyclohexyl)-4-(methoxymethyl)pent-4-en-1-amine
CID 114225487
[(4S)-4-methoxycyclohex-2-en-1-yl]methanamine
CID 89381392
(4-Methoxycyclohex-2-en-1-yl)methanamine
CID 174928028

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine?
The IUPAC name of 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine (CID 143900815) is 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine.
What is the SMILES notation for 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine?
The canonical SMILES for 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine is CC1OCC=C[C@H]1C(C)C(CN)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine?
The InChIKey is NSOHLEHASARYPV-HTEYAMCKSA-N. The full InChI is InChI=1S/C11H19F2NO/c1-7(10(6-14)11(12)13)9-4-3-5-15-8(9)2/h3-4,7-11H,5-6,14H2,1-2H3/t7?,8?,9-,10?/m0/s1.
What are the key properties of 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine?
2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine has a molecular weight of 219.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-[(3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]butan-1-amine is sourced from PubChem (CID 143900815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).