(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol

C19H23BrFNO — CID 99815217

IUPAC(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol
SMILESC[C@@H](Cc1ccc(Br)cc1F)NC[C@@H](CCO)c1ccccc1
InChIInChI=1S/C19H23BrFNO/c1-14(11-16-7-8-18(20)12-19(16)21)22-13-17(9-10-23)15-5-3-2-4-6-15/h2-8,12,14,17,22-23H,9-11,13H2,1H3/t14-,17+/m0/s1
InChIKeyWIMVNEJMIPILMQ-WMLDXEAASA-N
MW380.30 g/mol
LogP4.28
Rot. Bonds8

About (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol

(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol (PubChem CID 99815217) has the molecular formula C19H23BrFNO and a molecular weight of 380.30 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol
PubChem CID99815217
Molecular FormulaC19H23BrFNO
Molecular Weight380.30 g/mol
Exact Mass379.09
IUPAC Name(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol
SMILESC[C@@H](Cc1ccc(Br)cc1F)NC[C@@H](CCO)c1ccccc1
InChIInChI=1S/C19H23BrFNO/c1-14(11-16-7-8-18(20)12-19(16)21)22-13-17(9-10-23)15-5-3-2-4-6-15/h2-8,12,14,17,22-23H,9-11,13H2,1H3/t14-,17+/m0/s1
InChIKeyWIMVNEJMIPILMQ-WMLDXEAASA-N
XLogP4.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol?
The IUPAC name of (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol (CID 99815217) is (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol.
What is the SMILES notation for (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol?
The canonical SMILES for (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol is C[C@@H](Cc1ccc(Br)cc1F)NC[C@@H](CCO)c1ccccc1.
What is the InChIKey of (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol?
The InChIKey is WIMVNEJMIPILMQ-WMLDXEAASA-N. The full InChI is InChI=1S/C19H23BrFNO/c1-14(11-16-7-8-18(20)12-19(16)21)22-13-17(9-10-23)15-5-3-2-4-6-15/h2-8,12,14,17,22-23H,9-11,13H2,1H3/t14-,17+/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol?
(3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol has a molecular weight of 380.30 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]amino]-3-phenylbutan-1-ol is sourced from PubChem (CID 99815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).