(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol

C17H25F3O2 — CID 118645284

IUPAC(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol
SMILESCCCC[C@H]([C@H](CO)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O
InChIInChI=1S/C17H25F3O2/c1-3-4-5-16(12(2)22)14(11-21)10-13-6-8-15(9-7-13)17(18,19)20/h6-9,12,14,16,21-22H,3-5,10-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyFYEHSMGPFZOEAO-NOLJZWGESA-N
MW318.38 g/mol
LogP4.04
Rot. Bonds8

About (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol

(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol (PubChem CID 118645284) has the molecular formula C17H25F3O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol
PubChem CID118645284
Molecular FormulaC17H25F3O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol
SMILESCCCC[C@H]([C@H](CO)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O
InChIInChI=1S/C17H25F3O2/c1-3-4-5-16(12(2)22)14(11-21)10-13-6-8-15(9-7-13)17(18,19)20/h6-9,12,14,16,21-22H,3-5,10-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeyFYEHSMGPFZOEAO-NOLJZWGESA-N
XLogP4.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(2R,3R)-3-[(1S)-1-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]heptoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 118645816
1-(2-bromo-3-ethylheptyl)-4-(trifluoromethyl)benzene
CID 63529882
N-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 55040773
(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-amine
CID 146224491
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
[3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-yl]hydrazine
CID 105299684
2-methyl-4-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 64666701
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
N-methyl-1-[4-(trifluoromethyl)phenyl]octan-2-amine
CID 114752994
N-methyl-3-propyl-1-[4-(trifluoromethyl)phenyl]hexan-2-amine
CID 82989467
5,5,5-trifluoro-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 79953429
3-methyl-1-[4-(trifluoromethyl)phenyl]pentane-2,3-diol
CID 103448650

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol?
The IUPAC name of (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol (CID 118645284) is (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol.
What is the SMILES notation for (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol?
The canonical SMILES for (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol is CCCC[C@H]([C@H](CO)Cc1ccc(C(F)(F)F)cc1)[C@H](C)O.
What is the InChIKey of (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol?
The InChIKey is FYEHSMGPFZOEAO-NOLJZWGESA-N. The full InChI is InChI=1S/C17H25F3O2/c1-3-4-5-16(12(2)22)14(11-21)10-13-6-8-15(9-7-13)17(18,19)20/h6-9,12,14,16,21-22H,3-5,10-11H2,1-2H3/t12-,14-,16-/m0/s1.
What are the key properties of (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol?
(2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol has a molecular weight of 318.38 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-butyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentane-1,4-diol is sourced from PubChem (CID 118645284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).