3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol

C11H13BrF3NO — CID 81381755

IUPAC3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](NCC(O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NO/c1-7(8-3-2-4-9(12)5-8)16-6-10(17)11(13,14)15/h2-5,7,10,16-17H,6H2,1H3/t7-,10?/m1/s1
InChIKeyGMRXMRBLJOBYBC-PVSHWOEXSA-N
MW312.13 g/mol
LogP3.02
Rot. Bonds4

About 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 81381755) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID81381755
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESC[C@@H](NCC(O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H13BrF3NO/c1-7(8-3-2-4-9(12)5-8)16-6-10(17)11(13,14)15/h2-5,7,10,16-17H,6H2,1H3/t7-,10?/m1/s1
InChIKeyGMRXMRBLJOBYBC-PVSHWOEXSA-N
XLogP3.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol
CID 81372262
1,1,1-trifluoro-3-[[(1R)-1-phenylethyl]amino]propan-2-ol
CID 78954039
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778624
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 104893366
1-(3-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]ethanol
CID 63867516
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-methoxypropan-2-ol
CID 81381420
1-(3-bromophenyl)-2-[1-(4-bromophenyl)ethylamino]ethanol
CID 60734196
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
1-[[(1S)-1-(3-bromophenyl)ethyl]amino]-3-propan-2-yloxypropan-2-ol
CID 81381416
3-[[(3-bromophenyl)-(3-phenoxyphenyl)methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 69343482

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol (CID 81381755) is 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol is C[C@@H](NCC(O)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is GMRXMRBLJOBYBC-PVSHWOEXSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c1-7(8-3-2-4-9(12)5-8)16-6-10(17)11(13,14)15/h2-5,7,10,16-17H,6H2,1H3/t7-,10?/m1/s1.
What are the key properties of 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 312.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 81381755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).