3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol

C17H23BrF3NO — CID 121380488

IUPAC3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESC=C(C(C)C)[C@H](CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrF3NO/c1-11(2)12(3)15(13-4-6-14(18)7-5-13)8-9-22-10-16(23)17(19,20)21/h4-7,11,15-16,22-23H,3,8-10H2,1-2H3/t15-,16?/m0/s1
InChIKeyMHZNXFHWAFQIDH-VYRBHSGPSA-N
MW394.28 g/mol
LogP4.65
Rot. Bonds8

About 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol

3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 121380488) has the molecular formula C17H23BrF3NO and a molecular weight of 394.28 g/mol. Its IUPAC name is 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol
PubChem CID121380488
Molecular FormulaC17H23BrF3NO
Molecular Weight394.28 g/mol
Exact Mass393.09
IUPAC Name3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol
SMILESC=C(C(C)C)[C@H](CCNCC(O)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrF3NO/c1-11(2)12(3)15(13-4-6-14(18)7-5-13)8-9-22-10-16(23)17(19,20)21/h4-7,11,15-16,22-23H,3,8-10H2,1-2H3/t15-,16?/m0/s1
InChIKeyMHZNXFHWAFQIDH-VYRBHSGPSA-N
XLogP4.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol (CID 121380488) is 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol is C=C(C(C)C)[C@H](CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is MHZNXFHWAFQIDH-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H23BrF3NO/c1-11(2)12(3)15(13-4-6-14(18)7-5-13)8-9-22-10-16(23)17(19,20)21/h4-7,11,15-16,22-23H,3,8-10H2,1-2H3/t15-,16?/m0/s1.
What are the key properties of 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol?
3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 394.28 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(4-bromophenyl)-5-methyl-4-methylidenehexyl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 121380488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).