1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol

C18H12ClF9N2O — CID 156510815

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol
SMILES[H]/N=C(\Cc1cc(C(F)(F)F)ncc1Cl)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF9N2O/c19-13-7-30-15(18(26,27)28)4-8(13)3-12(29)6-14(31)9-1-10(16(20,21)22)5-11(2-9)17(23,24)25/h1-2,4-5,7,14,29,31H,3,6H2/b29-12+
InChIKeyIQGZXXGFHBDEMB-XKJRVUDJSA-N
MW478.74 g/mol
LogP6.48
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol

1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol (PubChem CID 156510815) has the molecular formula C18H12ClF9N2O and a molecular weight of 478.74 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol
PubChem CID156510815
Molecular FormulaC18H12ClF9N2O
Molecular Weight478.74 g/mol
Exact Mass478.05
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol
SMILES[H]/N=C(\Cc1cc(C(F)(F)F)ncc1Cl)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF9N2O/c19-13-7-30-15(18(26,27)28)4-8(13)3-12(29)6-14(31)9-1-10(16(20,21)22)5-11(2-9)17(23,24)25/h1-2,4-5,7,14,29,31H,3,6H2/b29-12+
InChIKeyIQGZXXGFHBDEMB-XKJRVUDJSA-N
XLogP6.48
TPSA56.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.74
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol (CID 156510815) is 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol is [H]/N=C(\Cc1cc(C(F)(F)F)ncc1Cl)CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?
The InChIKey is IQGZXXGFHBDEMB-XKJRVUDJSA-N. The full InChI is InChI=1S/C18H12ClF9N2O/c19-13-7-30-15(18(26,27)28)4-8(13)3-12(29)6-14(31)9-1-10(16(20,21)22)5-11(2-9)17(23,24)25/h1-2,4-5,7,14,29,31H,3,6H2/b29-12+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol?
1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol has a molecular weight of 478.74 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-4-[5-chloro-2-(trifluoromethyl)-4-pyridinyl]-3-iminobutan-1-ol is sourced from PubChem (CID 156510815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).