(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

C14H14F3NO — CID 134954189

IUPAC(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESCC1=NC[C@]2(O1)c1ccccc1CC[C@@H]2C(F)(F)F
InChIInChI=1S/C14H14F3NO/c1-9-18-8-13(19-9)11-5-3-2-4-10(11)6-7-12(13)14(15,16)17/h2-5,12H,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyIPWPHUNXXIBUFW-STQMWFEESA-N
MW269.27 g/mol
LogP3.46
Rot. Bonds

About (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]

(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (PubChem CID 134954189) has the molecular formula C14H14F3NO and a molecular weight of 269.27 g/mol. Its IUPAC name is (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
PubChem CID134954189
Molecular FormulaC14H14F3NO
Molecular Weight269.27 g/mol
Exact Mass269.10
IUPAC Name(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
SMILESCC1=NC[C@]2(O1)c1ccccc1CC[C@@H]2C(F)(F)F
InChIInChI=1S/C14H14F3NO/c1-9-18-8-13(19-9)11-5-3-2-4-10(11)6-7-12(13)14(15,16)17/h2-5,12H,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyIPWPHUNXXIBUFW-STQMWFEESA-N
XLogP3.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-3-fluoro-2'-(4-iodophenyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 89665132
(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 122364929
(3S,4R)-2'-ethoxy-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 134954190
(3S,4R)-2'-(trichloromethyl)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 134954191
(3S,4R)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,6'-4,5-dihydro-1,3-oxazine]
CID 134954194
(5R)-5-(2,2-difluoroethyl)-2-(4-methylphenyl)-5-phenyl-4H-1,3-oxazole
CID 166448999
2'-(4-ethylphenyl)-3-fluorospiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 123377473
(5-fluoro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 83834492
(6-fluoro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 83834493
(7-fluoro-1-methoxy-3,4-dihydro-2H-naphthalen-1-yl)methanamine
CID 105463089
(3S,4S)-2'-phenyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,6'-4,5-dihydro-1,3-oxazine]
CID 122230055
2-Methyl-5-naphthalen-1-yl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 122379466

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The IUPAC name of (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] (CID 134954189) is (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole].
What is the SMILES notation for (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The canonical SMILES for (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is CC1=NC[C@]2(O1)c1ccccc1CC[C@@H]2C(F)(F)F.
What is the InChIKey of (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
The InChIKey is IPWPHUNXXIBUFW-STQMWFEESA-N. The full InChI is InChI=1S/C14H14F3NO/c1-9-18-8-13(19-9)11-5-3-2-4-10(11)6-7-12(13)14(15,16)17/h2-5,12H,6-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]?
(3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] has a molecular weight of 269.27 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2'-methyl-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole] is sourced from PubChem (CID 134954189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).