2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol

C15H31F2NO — CID 155450799

IUPAC2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol
SMILESCCCCCCC(C)(CCCC)NCC(F)(F)CO
InChIInChI=1S/C15H31F2NO/c1-4-6-8-9-11-14(3,10-7-5-2)18-12-15(16,17)13-19/h18-19H,4-13H2,1-3H3
InChIKeyPAAONIJCOIDISY-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.12
Rot. Bonds12

About 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol

2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol (PubChem CID 155450799) has the molecular formula C15H31F2NO and a molecular weight of 279.41 g/mol. Its IUPAC name is 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol
PubChem CID155450799
Molecular FormulaC15H31F2NO
Molecular Weight279.41 g/mol
Exact Mass279.24
IUPAC Name2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol
SMILESCCCCCCC(C)(CCCC)NCC(F)(F)CO
InChIInChI=1S/C15H31F2NO/c1-4-6-8-9-11-14(3,10-7-5-2)18-12-15(16,17)13-19/h18-19H,4-13H2,1-3H3
InChIKeyPAAONIJCOIDISY-UHFFFAOYSA-N
XLogP4.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol?
The IUPAC name of 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol (CID 155450799) is 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol is CCCCCCC(C)(CCCC)NCC(F)(F)CO.
What is the InChIKey of 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol?
The InChIKey is PAAONIJCOIDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2NO/c1-4-6-8-9-11-14(3,10-7-5-2)18-12-15(16,17)13-19/h18-19H,4-13H2,1-3H3.
What are the key properties of 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol?
2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol has a molecular weight of 279.41 g/mol, XLogP of 4.12, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(5-methylundecan-5-ylamino)propan-1-ol is sourced from PubChem (CID 155450799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).