2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H20ClF6NO — CID 11683624

IUPAC2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CCCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF6NO/c1-2-28(12-6-9-14-7-4-3-5-8-14)17-11-10-15(13-16(17)21)18(29,19(22,23)24)20(25,26)27/h3-5,7-8,10-11,13,29H,2,6,9,12H2,1H3
InChIKeyMKFKDNQCQNLJEY-UHFFFAOYSA-N
MW439.83 g/mol
LogP6.11
Rot. Bonds7

About 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 11683624) has the molecular formula C20H20ClF6NO and a molecular weight of 439.83 g/mol. Its IUPAC name is 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID11683624
Molecular FormulaC20H20ClF6NO
Molecular Weight439.83 g/mol
Exact Mass439.11
IUPAC Name2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCN(CCCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF6NO/c1-2-28(12-6-9-14-7-4-3-5-8-14)17-11-10-15(13-16(17)21)18(29,19(22,23)24)20(25,26)27/h3-5,7-8,10-11,13,29H,2,6,9,12H2,1H3
InChIKeyMKFKDNQCQNLJEY-UHFFFAOYSA-N
XLogP6.11
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.83
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 11683624) is 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCN(CCCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MKFKDNQCQNLJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF6NO/c1-2-28(12-6-9-14-7-4-3-5-8-14)17-11-10-15(13-16(17)21)18(29,19(22,23)24)20(25,26)27/h3-5,7-8,10-11,13,29H,2,6,9,12H2,1H3.
What are the key properties of 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 439.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 11683624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).