(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol

C13H15F2N5O — CID 97076671

IUPAC(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@@H](CNCc1nnnn1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N5O/c14-10-4-1-8(5-11(10)15)12(21)6-16-7-13-17-18-19-20(13)9-2-3-9/h1,4-5,9,12,16,21H,2-3,6-7H2/t12-/m0/s1
InChIKeyKPYXLJRPDYMLPS-LBPRGKRZSA-N
MW295.29 g/mol
LogP1.11
Rot. Bonds6

About (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol

(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol (PubChem CID 97076671) has the molecular formula C13H15F2N5O and a molecular weight of 295.29 g/mol. Its IUPAC name is (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol
PubChem CID97076671
Molecular FormulaC13H15F2N5O
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@@H](CNCc1nnnn1C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N5O/c14-10-4-1-8(5-11(10)15)12(21)6-16-7-13-17-18-19-20(13)9-2-3-9/h1,4-5,9,12,16,21H,2-3,6-7H2/t12-/m0/s1
InChIKeyKPYXLJRPDYMLPS-LBPRGKRZSA-N
XLogP1.11
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol (CID 97076671) is (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol is O[C@@H](CNCc1nnnn1C1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is KPYXLJRPDYMLPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F2N5O/c14-10-4-1-8(5-11(10)15)12(21)6-16-7-13-17-18-19-20(13)9-2-3-9/h1,4-5,9,12,16,21H,2-3,6-7H2/t12-/m0/s1.
What are the key properties of (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol?
(1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 295.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1-cyclopropyltetrazol-5-yl)methylamino]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 97076671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).