(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol

C12H19F2NO — CID 170317612

IUPAC(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
SMILESCC(C)(C)NC[C@H](O)C1=C(F)C(F)CC=C1
InChIInChI=1S/C12H19F2NO/c1-12(2,3)15-7-10(16)8-5-4-6-9(13)11(8)14/h4-5,9-10,15-16H,6-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyDQWIHFYPWHTGSG-AXDSSHIGSA-N
MW231.29 g/mol
LogP2.26
Rot. Bonds3

About (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol

(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol (PubChem CID 170317612) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
PubChem CID170317612
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol
SMILESCC(C)(C)NC[C@H](O)C1=C(F)C(F)CC=C1
InChIInChI=1S/C12H19F2NO/c1-12(2,3)15-7-10(16)8-5-4-6-9(13)11(8)14/h4-5,9-10,15-16H,6-7H2,1-3H3/t9?,10-/m0/s1
InChIKeyDQWIHFYPWHTGSG-AXDSSHIGSA-N
XLogP2.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol?
The IUPAC name of (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol (CID 170317612) is (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol.
What is the SMILES notation for (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol?
The canonical SMILES for (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol is CC(C)(C)NC[C@H](O)C1=C(F)C(F)CC=C1.
What is the InChIKey of (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol?
The InChIKey is DQWIHFYPWHTGSG-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-12(2,3)15-7-10(16)8-5-4-6-9(13)11(8)14/h4-5,9-10,15-16H,6-7H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol?
(1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol has a molecular weight of 231.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(tert-butylamino)-1-(2,3-difluorocyclohexa-1,5-dien-1-yl)ethanol is sourced from PubChem (CID 170317612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).