(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol

C18H16Cl2FN3O2 — CID 90239812

IUPAC(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](F)C(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2/c1-12(21)18(25,9-24-11-22-10-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14/h2-8,10-12,25H,9H2,1H3/t12-,18?/m1/s1
InChIKeyNMKSWSFHBYHJCG-GKOGFXNCSA-N
MW396.25 g/mol
LogP4.62
Rot. Bonds6

About (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol

(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 90239812) has the molecular formula C18H16Cl2FN3O2 and a molecular weight of 396.25 g/mol. Its IUPAC name is (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID90239812
Molecular FormulaC18H16Cl2FN3O2
Molecular Weight396.25 g/mol
Exact Mass395.06
IUPAC Name(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](F)C(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2/c1-12(21)18(25,9-24-11-22-10-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14/h2-8,10-12,25H,9H2,1H3/t12-,18?/m1/s1
InChIKeyNMKSWSFHBYHJCG-GKOGFXNCSA-N
XLogP4.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
propan-2-yl 2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 142588699
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
1-[(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-methoxypropyl]-1,2,4-triazole
CID 90240272
2-[4-(4-chlorophenoxy)-2-(1,2,2-trifluoroethyl)phenyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 135185302
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 90239812) is (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](F)C(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is NMKSWSFHBYHJCG-GKOGFXNCSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2/c1-12(21)18(25,9-24-11-22-10-23-24)16-7-6-15(8-17(16)20)26-14-4-2-13(19)3-5-14/h2-8,10-12,25H,9H2,1H3/t12-,18?/m1/s1.
What are the key properties of (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol?
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 396.25 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 90239812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).