2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol

C15H22F3NO — CID 163461855

IUPAC2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol
SMILESCC(C)CCCC(O)(C1=CC=C/C(=C\N)C1)C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-11(2)5-4-8-14(20,15(16,17)18)13-7-3-6-12(9-13)10-19/h3,6-7,10-11,20H,4-5,8-9,19H2,1-2H3/b12-10+
InChIKeyBPGJIZGBKUTMOB-ZRDIBKRKSA-N
MW289.34 g/mol
LogP3.84
Rot. Bonds5

About 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol

2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol (PubChem CID 163461855) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol.

Molecular Properties

Compound Name2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol
PubChem CID163461855
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol
SMILESCC(C)CCCC(O)(C1=CC=C/C(=C\N)C1)C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-11(2)5-4-8-14(20,15(16,17)18)13-7-3-6-12(9-13)10-19/h3,6-7,10-11,20H,4-5,8-9,19H2,1-2H3/b12-10+
InChIKeyBPGJIZGBKUTMOB-ZRDIBKRKSA-N
XLogP3.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol?
The IUPAC name of 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol (CID 163461855) is 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol.
What is the SMILES notation for 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol?
The canonical SMILES for 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol is CC(C)CCCC(O)(C1=CC=C/C(=C\N)C1)C(F)(F)F.
What is the InChIKey of 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol?
The InChIKey is BPGJIZGBKUTMOB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-11(2)5-4-8-14(20,15(16,17)18)13-7-3-6-12(9-13)10-19/h3,6-7,10-11,20H,4-5,8-9,19H2,1-2H3/b12-10+.
What are the key properties of 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol?
2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol has a molecular weight of 289.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-(aminomethylidene)cyclohexa-1,3-dien-1-yl]-1,1,1-trifluoro-6-methylheptan-2-ol is sourced from PubChem (CID 163461855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).