(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol

C16H19F3N2O — CID 97048205

IUPAC(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC[C@@H](NCc1cc[nH]c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O/c1-2-14(21-10-11-7-8-20-9-11)15(22)12-3-5-13(6-4-12)16(17,18)19/h3-9,14-15,20-22H,2,10H2,1H3/t14-,15+/m1/s1
InChIKeyKWSDZVXVSHIWKR-CABCVRRESA-N
MW312.34 g/mol
LogP3.64
Rot. Bonds6

About (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol

(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 97048205) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID97048205
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol
SMILESCC[C@@H](NCc1cc[nH]c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O/c1-2-14(21-10-11-7-8-20-9-11)15(22)12-3-5-13(6-4-12)16(17,18)19/h3-9,14-15,20-22H,2,10H2,1H3/t14-,15+/m1/s1
InChIKeyKWSDZVXVSHIWKR-CABCVRRESA-N
XLogP3.64
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol (CID 97048205) is (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol is CC[C@@H](NCc1cc[nH]c1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is KWSDZVXVSHIWKR-CABCVRRESA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-14(21-10-11-7-8-20-9-11)15(22)12-3-5-13(6-4-12)16(17,18)19/h3-9,14-15,20-22H,2,10H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol?
(1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 312.34 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(1H-pyrrol-3-ylmethylamino)-1-[4-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 97048205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).