(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol

C15H22F3NO — CID 164639635

IUPAC(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
SMILESCCN(Cc1cc(C(F)(F)F)ccc1C)[C@@H](C)CCO
InChIInChI=1S/C15H22F3NO/c1-4-19(12(3)7-8-20)10-13-9-14(15(16,17)18)6-5-11(13)2/h5-6,9,12,20H,4,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyQRRCTRXRCNWPNL-LBPRGKRZSA-N
MW289.34 g/mol
LogP3.61
Rot. Bonds6

About (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol

(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol (PubChem CID 164639635) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
PubChem CID164639635
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol
SMILESCCN(Cc1cc(C(F)(F)F)ccc1C)[C@@H](C)CCO
InChIInChI=1S/C15H22F3NO/c1-4-19(12(3)7-8-20)10-13-9-14(15(16,17)18)6-5-11(13)2/h5-6,9,12,20H,4,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyQRRCTRXRCNWPNL-LBPRGKRZSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The IUPAC name of (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol (CID 164639635) is (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol.
What is the SMILES notation for (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The canonical SMILES for (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol is CCN(Cc1cc(C(F)(F)F)ccc1C)[C@@H](C)CCO.
What is the InChIKey of (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
The InChIKey is QRRCTRXRCNWPNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-4-19(12(3)7-8-20)10-13-9-14(15(16,17)18)6-5-11(13)2/h5-6,9,12,20H,4,7-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol?
(3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol has a molecular weight of 289.34 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[ethyl-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]amino]butan-1-ol is sourced from PubChem (CID 164639635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).