1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol

C16H21F2NO — CID 42837231

IUPAC1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C16H21F2NO/c1-2-3-4-15(20)11-19(14-7-8-14)10-12-5-6-13(17)9-16(12)18/h2,5-6,9,14-15,20H,1,3-4,7-8,10-11H2
InChIKeyVLOLLFMAPSCLPZ-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.26
Rot. Bonds8

About 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol

1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol (PubChem CID 42837231) has the molecular formula C16H21F2NO and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol
PubChem CID42837231
Molecular FormulaC16H21F2NO
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C16H21F2NO/c1-2-3-4-15(20)11-19(14-7-8-14)10-12-5-6-13(17)9-16(12)18/h2,5-6,9,14-15,20H,1,3-4,7-8,10-11H2
InChIKeyVLOLLFMAPSCLPZ-UHFFFAOYSA-N
XLogP3.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
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 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol (CID 42837231) is 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccc(F)cc1F)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol?
The InChIKey is VLOLLFMAPSCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO/c1-2-3-4-15(20)11-19(14-7-8-14)10-12-5-6-13(17)9-16(12)18/h2,5-6,9,14-15,20H,1,3-4,7-8,10-11H2.
What are the key properties of 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol?
1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol has a molecular weight of 281.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 42837231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).