butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol

C16H15F20NO3 — CID 157421110

IUPACbutylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F.CCCCNC(=O)O
InChIInChI=1S/C11H4F20O.C5H11NO2/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-3-4-6-5(7)8/h32H,1H3;6H,2-4H2,1H3,(H,7,8)
InChIKeyBPKLJRCXLUSFNP-UHFFFAOYSA-N
MW649.26 g/mol
LogP7.36
Rot. Bonds12

About butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol

butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol (PubChem CID 157421110) has the molecular formula C16H15F20NO3 and a molecular weight of 649.26 g/mol. Its IUPAC name is butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol.

Molecular Properties

Compound Namebutylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol
PubChem CID157421110
Molecular FormulaC16H15F20NO3
Molecular Weight649.26 g/mol
Exact Mass649.07
IUPAC Namebutylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F.CCCCNC(=O)O
InChIInChI=1S/C11H4F20O.C5H11NO2/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-3-4-6-5(7)8/h32H,1H3;6H,2-4H2,1H3,(H,7,8)
InChIKeyBPKLJRCXLUSFNP-UHFFFAOYSA-N
XLogP7.36
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.26
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol?
The IUPAC name of butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol (CID 157421110) is butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol.
What is the SMILES notation for butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol?
The canonical SMILES for butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(O)(F)F.CCCCNC(=O)O.
What is the InChIKey of butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol?
The InChIKey is BPKLJRCXLUSFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F20O.C5H11NO2/c1-2(12,13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32;1-2-3-4-6-5(7)8/h32H,1H3;6H,2-4H2,1H3,(H,7,8).
What are the key properties of butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol?
butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol has a molecular weight of 649.26 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol is sourced from PubChem (CID 157421110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).