2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol

C13H17F6NO — CID 87509867

IUPAC2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol
SMILESCCC1(NC(CO)C(C(F)(F)F)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C13H17F6NO/c1-2-11(6-4-3-5-7-11)20-9(8-21)10(12(14,15)16)13(17,18)19/h3-6,9-10,20-21H,2,7-8H2,1H3
InChIKeyOBFYGPLNZIGGMU-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.34
Rot. Bonds5

About 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol

2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol (PubChem CID 87509867) has the molecular formula C13H17F6NO and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol
PubChem CID87509867
Molecular FormulaC13H17F6NO
Molecular Weight317.27 g/mol
Exact Mass317.12
IUPAC Name2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol
SMILESCCC1(NC(CO)C(C(F)(F)F)C(F)(F)F)C=CC=CC1
InChIInChI=1S/C13H17F6NO/c1-2-11(6-4-3-5-7-11)20-9(8-21)10(12(14,15)16)13(17,18)19/h3-6,9-10,20-21H,2,7-8H2,1H3
InChIKeyOBFYGPLNZIGGMU-UHFFFAOYSA-N
XLogP3.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol (CID 87509867) is 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol is CCC1(NC(CO)C(C(F)(F)F)C(F)(F)F)C=CC=CC1.
What is the InChIKey of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol?
The InChIKey is OBFYGPLNZIGGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO/c1-2-11(6-4-3-5-7-11)20-9(8-21)10(12(14,15)16)13(17,18)19/h3-6,9-10,20-21H,2,7-8H2,1H3.
What are the key properties of 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol?
2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol has a molecular weight of 317.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylcyclohexa-2,4-dien-1-yl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 87509867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).