2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C13H15F6NO — CID 11702416

IUPAC2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F6NO/c1-2-3-8-20-10-6-4-9(5-7-10)11(21,12(14,15)16)13(17,18)19/h4-7,20-21H,2-3,8H2,1H3
InChIKeyFCRPOBIVQQWQPW-UHFFFAOYSA-N
MW315.26 g/mol
LogP4.21
Rot. Bonds5

About 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11702416) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11702416
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C13H15F6NO/c1-2-3-8-20-10-6-4-9(5-7-10)11(21,12(14,15)16)13(17,18)19/h4-7,20-21H,2-3,8H2,1H3
InChIKeyFCRPOBIVQQWQPW-UHFFFAOYSA-N
XLogP4.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 54.21
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-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11702416) is 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCCNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FCRPOBIVQQWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO/c1-2-3-8-20-10-6-4-9(5-7-10)11(21,12(14,15)16)13(17,18)19/h4-7,20-21H,2-3,8H2,1H3.
What are the key properties of 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 315.26 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11702416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).