(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol

C17H18F6N2O — CID 91400299

IUPAC(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@H](N)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H18F6N2O/c1-3-8(2)13(24)15(26)10-7-12(17(21,22)23)25-14-9(10)5-4-6-11(14)16(18,19)20/h4-8,13,15,26H,3,24H2,1-2H3/t8-,13-,15?/m0/s1
InChIKeyQLUCXDPCPXILKO-PEEYIZBPSA-N
MW380.33 g/mol
LogP4.68
Rot. Bonds4

About (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol

(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol (PubChem CID 91400299) has the molecular formula C17H18F6N2O and a molecular weight of 380.33 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol
PubChem CID91400299
Molecular FormulaC17H18F6N2O
Molecular Weight380.33 g/mol
Exact Mass380.13
IUPAC Name(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol
SMILESCC[C@H](C)[C@H](N)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H18F6N2O/c1-3-8(2)13(24)15(26)10-7-12(17(21,22)23)25-14-9(10)5-4-6-11(14)16(18,19)20/h4-8,13,15,26H,3,24H2,1-2H3/t8-,13-,15?/m0/s1
InChIKeyQLUCXDPCPXILKO-PEEYIZBPSA-N
XLogP4.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
2-[2-aminoethyl(methyl)amino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 54577658
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-butoxyethanol
CID 46232979
CID 46897345
CID 46897345
[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
2-(3-aminopropylamino)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 155554789
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(octylamino)ethanol
CID 88920621
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[1-(tert-butylamino)propan-2-ylamino]ethanol
CID 54577873
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(but-3-ynylamino)ethanol
CID 155566747
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
CID 71592319

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol?
The IUPAC name of (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol (CID 91400299) is (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol?
The canonical SMILES for (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol is CC[C@H](C)[C@H](N)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol?
The InChIKey is QLUCXDPCPXILKO-PEEYIZBPSA-N. The full InChI is InChI=1S/C17H18F6N2O/c1-3-8(2)13(24)15(26)10-7-12(17(21,22)23)25-14-9(10)5-4-6-11(14)16(18,19)20/h4-8,13,15,26H,3,24H2,1-2H3/t8-,13-,15?/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol?
(2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol has a molecular weight of 380.33 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 91400299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).