N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline

C17H14F3N5 — CID 97013740

IUPACN-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2nnnn2C2CC2)cc(F)c1F
InChIInChI=1S/C17H14F3N5/c18-13-7-10(8-14(19)17(13)20)12-3-1-2-4-15(12)21-9-16-22-23-24-25(16)11-5-6-11/h1-4,7-8,11,21H,5-6,9H2
InChIKeySNRIEEIOYCOJLF-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.70
Rot. Bonds5

About N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline

N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline (PubChem CID 97013740) has the molecular formula C17H14F3N5 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline.

Molecular Properties

Compound NameN-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
PubChem CID97013740
Molecular FormulaC17H14F3N5
Molecular Weight345.33 g/mol
Exact Mass345.12
IUPAC NameN-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline
SMILESFc1cc(-c2ccccc2NCc2nnnn2C2CC2)cc(F)c1F
InChIInChI=1S/C17H14F3N5/c18-13-7-10(8-14(19)17(13)20)12-3-1-2-4-15(12)21-9-16-22-23-24-25(16)11-5-6-11/h1-4,7-8,11,21H,5-6,9H2
InChIKeySNRIEEIOYCOJLF-UHFFFAOYSA-N
XLogP3.70
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The IUPAC name of N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline (CID 97013740) is N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline.
What is the SMILES notation for N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The canonical SMILES for N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline is Fc1cc(-c2ccccc2NCc2nnnn2C2CC2)cc(F)c1F.
What is the InChIKey of N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
The InChIKey is SNRIEEIOYCOJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5/c18-13-7-10(8-14(19)17(13)20)12-3-1-2-4-15(12)21-9-16-22-23-24-25(16)11-5-6-11/h1-4,7-8,11,21H,5-6,9H2.
What are the key properties of N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline?
N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline has a molecular weight of 345.33 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropyltetrazol-5-yl)methyl]-2-(3,4,5-trifluorophenyl)aniline is sourced from PubChem (CID 97013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).