1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol

C13H19ClFNO2 — CID 115476132

IUPAC1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO2/c1-13(2,3)16-7-9(17)8-18-10-4-5-12(15)11(14)6-10/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyHCNKBLBYSKZNJP-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.61
Rot. Bonds5

About 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol

1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol (PubChem CID 115476132) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
PubChem CID115476132
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO2/c1-13(2,3)16-7-9(17)8-18-10-4-5-12(15)11(14)6-10/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyHCNKBLBYSKZNJP-UHFFFAOYSA-N
XLogP2.61
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol (CID 115476132) is 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol is CC(C)(C)NCC(O)COc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol?
The InChIKey is HCNKBLBYSKZNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-13(2,3)16-7-9(17)8-18-10-4-5-12(15)11(14)6-10/h4-6,9,16-17H,7-8H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol?
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol has a molecular weight of 275.75 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 115476132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).