(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol

C15H21F3N4O — CID 102288817

IUPAC(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1cccc(C(F)(F)F)c1)N=[N+]=[N-]
InChIInChI=1S/C15H21F3N4O/c1-10(2)8-20-9-14(23)13(21-22-19)7-11-4-3-5-12(6-11)15(16,17)18/h3-6,10,13-14,20,23H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyRFLURGNAJJPPDM-UONOGXRCSA-N
MW330.35 g/mol
LogP3.53
Rot. Bonds8

About (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol

(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol (PubChem CID 102288817) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol
PubChem CID102288817
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol
SMILESCC(C)CNC[C@@H](O)[C@H](Cc1cccc(C(F)(F)F)c1)N=[N+]=[N-]
InChIInChI=1S/C15H21F3N4O/c1-10(2)8-20-9-14(23)13(21-22-19)7-11-4-3-5-12(6-11)15(16,17)18/h3-6,10,13-14,20,23H,7-9H2,1-2H3/t13-,14+/m0/s1
InChIKeyRFLURGNAJJPPDM-UONOGXRCSA-N
XLogP3.53
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81011675
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
3-methyl-1-[3-(trifluoromethyl)phenyl]hexan-2-ol
CID 65149566
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 79617375
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
N-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 55083297
(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123993428
(2R,3S)-3-azido-1-(but-3-enylamino)-4-phenylbutan-2-ol
CID 102463984
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019957

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol?
The IUPAC name of (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol (CID 102288817) is (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol?
The canonical SMILES for (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol is CC(C)CNC[C@@H](O)[C@H](Cc1cccc(C(F)(F)F)c1)N=[N+]=[N-].
What is the InChIKey of (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol?
The InChIKey is RFLURGNAJJPPDM-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-10(2)8-20-9-14(23)13(21-22-19)7-11-4-3-5-12(6-11)15(16,17)18/h3-6,10,13-14,20,23H,7-9H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol?
(2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol has a molecular weight of 330.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-azido-1-(2-methylpropylamino)-4-[3-(trifluoromethyl)phenyl]butan-2-ol is sourced from PubChem (CID 102288817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).