1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol

C13H15BrF3NO3 — CID 102714373

IUPAC1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
SMILESOC(CNC1CC1)COc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO3/c14-11-5-10(3-4-12(11)21-13(15,16)17)20-7-9(19)6-18-8-1-2-8/h3-5,8-9,18-19H,1-2,6-7H2
InChIKeyMMSCJJKYGSMONZ-UHFFFAOYSA-N
MW370.17 g/mol
LogP2.84
Rot. Bonds7

About 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol

1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol (PubChem CID 102714373) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
PubChem CID102714373
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Name1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
SMILESOC(CNC1CC1)COc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H15BrF3NO3/c14-11-5-10(3-4-12(11)21-13(15,16)17)20-7-9(19)6-18-8-1-2-8/h3-5,8-9,18-19H,1-2,6-7H2
InChIKeyMMSCJJKYGSMONZ-UHFFFAOYSA-N
XLogP2.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913
1-(cyclopropylamino)-3-(2,4-dibromophenoxy)propan-2-ol
CID 64719747
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
1-(cyclopropylamino)-3-(2,5-dibromo-4-methoxyphenoxy)propan-2-ol
CID 79415250
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(4-bromophenoxy)-3-(cyclobutylamino)propan-2-ol
CID 55066785
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338
1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
CID 103201565
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol?
The IUPAC name of 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol (CID 102714373) is 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol.
What is the SMILES notation for 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol?
The canonical SMILES for 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol is OC(CNC1CC1)COc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol?
The InChIKey is MMSCJJKYGSMONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c14-11-5-10(3-4-12(11)21-13(15,16)17)20-7-9(19)6-18-8-1-2-8/h3-5,8-9,18-19H,1-2,6-7H2.
What are the key properties of 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol?
1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol has a molecular weight of 370.17 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol is sourced from PubChem (CID 102714373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).