(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol

C17H24ClF2NO — CID 143122602

IUPAC(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol
SMILESC=CC(F)(F)c1cc(C[C@@H](CCC)C(C)O)cc(Cl)c1NC
InChIInChI=1S/C17H24ClF2NO/c1-5-7-13(11(3)22)8-12-9-14(17(19,20)6-2)16(21-4)15(18)10-12/h6,9-11,13,21-22H,2,5,7-8H2,1,3-4H3/t11?,13-/m1/s1
InChIKeyLVZNVUFSXNIGDO-GLGOKHISSA-N
MW331.83 g/mol
LogP5.00
Rot. Bonds8

About (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol

(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol (PubChem CID 143122602) has the molecular formula C17H24ClF2NO and a molecular weight of 331.83 g/mol. Its IUPAC name is (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol.

Molecular Properties

Compound Name(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol
PubChem CID143122602
Molecular FormulaC17H24ClF2NO
Molecular Weight331.83 g/mol
Exact Mass331.15
IUPAC Name(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol
SMILESC=CC(F)(F)c1cc(C[C@@H](CCC)C(C)O)cc(Cl)c1NC
InChIInChI=1S/C17H24ClF2NO/c1-5-7-13(11(3)22)8-12-9-14(17(19,20)6-2)16(21-4)15(18)10-12/h6,9-11,13,21-22H,2,5,7-8H2,1,3-4H3/t11?,13-/m1/s1
InChIKeyLVZNVUFSXNIGDO-GLGOKHISSA-N
XLogP5.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol?
The IUPAC name of (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol (CID 143122602) is (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol.
What is the SMILES notation for (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol?
The canonical SMILES for (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol is C=CC(F)(F)c1cc(C[C@@H](CCC)C(C)O)cc(Cl)c1NC.
What is the InChIKey of (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol?
The InChIKey is LVZNVUFSXNIGDO-GLGOKHISSA-N. The full InChI is InChI=1S/C17H24ClF2NO/c1-5-7-13(11(3)22)8-12-9-14(17(19,20)6-2)16(21-4)15(18)10-12/h6,9-11,13,21-22H,2,5,7-8H2,1,3-4H3/t11?,13-/m1/s1.
What are the key properties of (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol?
(3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol has a molecular weight of 331.83 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-chloro-5-(1,1-difluoroprop-2-enyl)-4-(methylamino)phenyl]methyl]hexan-2-ol is sourced from PubChem (CID 143122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).