3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine

C18H25F2N — CID 155200215

IUPAC3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine
SMILESC=C(C)/C1=C/C/C=C(CCCN2CC(F)(F)C2)\C=C/C1C
InChIInChI=1S/C18H25F2N/c1-14(2)17-8-4-6-16(10-9-15(17)3)7-5-11-21-12-18(19,20)13-21/h6,8-10,15H,1,4-5,7,11-13H2,2-3H3/b10-9-,16-6-,17-8-
InChIKeyIKLQIQQBLORIFH-IGUMZKDCSA-N
MW293.40 g/mol
LogP4.74
Rot. Bonds5

About 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine

3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine (PubChem CID 155200215) has the molecular formula C18H25F2N and a molecular weight of 293.40 g/mol. Its IUPAC name is 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine.

Molecular Properties

Compound Name3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine
PubChem CID155200215
Molecular FormulaC18H25F2N
Molecular Weight293.40 g/mol
Exact Mass293.20
IUPAC Name3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine
SMILESC=C(C)/C1=C/C/C=C(CCCN2CC(F)(F)C2)\C=C/C1C
InChIInChI=1S/C18H25F2N/c1-14(2)17-8-4-6-16(10-9-15(17)3)7-5-11-21-12-18(19,20)13-21/h6,8-10,15H,1,4-5,7,11-13H2,2-3H3/b10-9-,16-6-,17-8-
InChIKeyIKLQIQQBLORIFH-IGUMZKDCSA-N
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine?
The IUPAC name of 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine (CID 155200215) is 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine.
What is the SMILES notation for 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine?
The canonical SMILES for 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine is C=C(C)/C1=C/C/C=C(CCCN2CC(F)(F)C2)\C=C/C1C.
What is the InChIKey of 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine?
The InChIKey is IKLQIQQBLORIFH-IGUMZKDCSA-N. The full InChI is InChI=1S/C18H25F2N/c1-14(2)17-8-4-6-16(10-9-15(17)3)7-5-11-21-12-18(19,20)13-21/h6,8-10,15H,1,4-5,7,11-13H2,2-3H3/b10-9-,16-6-,17-8-.
What are the key properties of 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine?
3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine has a molecular weight of 293.40 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[3-[(1Z,4E,7Z)-6-methyl-5-prop-1-en-2-ylcycloocta-1,4,7-trien-1-yl]propyl]azetidine is sourced from PubChem (CID 155200215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).