N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline

C19H20FN5O — CID 29183491

IUPACN-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline
SMILESCc1nnnn1-c1ccc(NC[C@@]2(c3cccc(F)c3)CCOC2)cc1
InChIInChI=1S/C19H20FN5O/c1-14-22-23-24-25(14)18-7-5-17(6-8-18)21-12-19(9-10-26-13-19)15-3-2-4-16(20)11-15/h2-8,11,21H,9-10,12-13H2,1H3/t19-/m0/s1
InChIKeyNDDNBALJGQAOHH-IBGZPJMESA-N
MW353.40 g/mol
LogP2.88
Rot. Bonds5

About N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline

N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline (PubChem CID 29183491) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline
PubChem CID29183491
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC NameN-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline
SMILESCc1nnnn1-c1ccc(NC[C@@]2(c3cccc(F)c3)CCOC2)cc1
InChIInChI=1S/C19H20FN5O/c1-14-22-23-24-25(14)18-7-5-17(6-8-18)21-12-19(9-10-26-13-19)15-3-2-4-16(20)11-15/h2-8,11,21H,9-10,12-13H2,1H3/t19-/m0/s1
InChIKeyNDDNBALJGQAOHH-IBGZPJMESA-N
XLogP2.88
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline (CID 29183491) is N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline is Cc1nnnn1-c1ccc(NC[C@@]2(c3cccc(F)c3)CCOC2)cc1.
What is the InChIKey of N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline?
The InChIKey is NDDNBALJGQAOHH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20FN5O/c1-14-22-23-24-25(14)18-7-5-17(6-8-18)21-12-19(9-10-26-13-19)15-3-2-4-16(20)11-15/h2-8,11,21H,9-10,12-13H2,1H3/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline?
N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline has a molecular weight of 353.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-(3-fluorophenyl)oxolan-3-yl]methyl]-4-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 29183491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).