(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol

C19H13BrF6O — CID 125463691

IUPAC(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol
SMILESO[C@H](CBr)Cc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13BrF6O/c20-9-14(27)6-11-5-10-1-2-12(18(21,22)23)7-16(10)17-8-13(19(24,25)26)3-4-15(11)17/h1-5,7-8,14,27H,6,9H2/t14-/m0/s1
InChIKeyNKNBVMQFASPLCD-AWEZNQCLSA-N
MW451.20 g/mol
LogP6.33
Rot. Bonds3

About (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol

(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol (PubChem CID 125463691) has the molecular formula C19H13BrF6O and a molecular weight of 451.20 g/mol. Its IUPAC name is (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol
PubChem CID125463691
Molecular FormulaC19H13BrF6O
Molecular Weight451.20 g/mol
Exact Mass450.01
IUPAC Name(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol
SMILESO[C@H](CBr)Cc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13BrF6O/c20-9-14(27)6-11-5-10-1-2-12(18(21,22)23)7-16(10)17-8-13(19(24,25)26)3-4-15(11)17/h1-5,7-8,14,27H,6,9H2/t14-/m0/s1
InChIKeyNKNBVMQFASPLCD-AWEZNQCLSA-N
XLogP6.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.20
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol?
The IUPAC name of (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol (CID 125463691) is (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol.
What is the SMILES notation for (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol?
The canonical SMILES for (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol is O[C@H](CBr)Cc1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol?
The InChIKey is NKNBVMQFASPLCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13BrF6O/c20-9-14(27)6-11-5-10-1-2-12(18(21,22)23)7-16(10)17-8-13(19(24,25)26)3-4-15(11)17/h1-5,7-8,14,27H,6,9H2/t14-/m0/s1.
What are the key properties of (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol?
(2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol has a molecular weight of 451.20 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-bromopropan-2-ol is sourced from PubChem (CID 125463691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).