(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol

C16H18F3NO — CID 157475489

IUPAC(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol
SMILESCC1=C(C(F)(F)F)N=C(c2ccc(C[C@H](C)CO)cc2)C1
InChIInChI=1S/C16H18F3NO/c1-10(9-21)7-12-3-5-13(6-4-12)14-8-11(2)15(20-14)16(17,18)19/h3-6,10,21H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyBRVJPWDPPIRVRE-JTQLQIEISA-N
MW297.32 g/mol
LogP3.89
Rot. Bonds4

About (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol

(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol (PubChem CID 157475489) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol
PubChem CID157475489
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol
SMILESCC1=C(C(F)(F)F)N=C(c2ccc(C[C@H](C)CO)cc2)C1
InChIInChI=1S/C16H18F3NO/c1-10(9-21)7-12-3-5-13(6-4-12)14-8-11(2)15(20-14)16(17,18)19/h3-6,10,21H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyBRVJPWDPPIRVRE-JTQLQIEISA-N
XLogP3.89
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol?
The IUPAC name of (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol (CID 157475489) is (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol is CC1=C(C(F)(F)F)N=C(c2ccc(C[C@H](C)CO)cc2)C1.
What is the InChIKey of (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol?
The InChIKey is BRVJPWDPPIRVRE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3NO/c1-10(9-21)7-12-3-5-13(6-4-12)14-8-11(2)15(20-14)16(17,18)19/h3-6,10,21H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol?
(2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol has a molecular weight of 297.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[4-[4-methyl-5-(trifluoromethyl)-3H-pyrrol-2-yl]phenyl]propan-1-ol is sourced from PubChem (CID 157475489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).