2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

C10H9ClF3N5 — CID 63227010

IUPAC2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N5/c11-7-2-1-6(5-8(7)15)9-16-17-18-19(9)4-3-10(12,13)14/h1-2,5H,3-4,15H2
InChIKeyXCRFZISGQJUXDA-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.53
Rot. Bonds3

About 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 63227010) has the molecular formula C10H9ClF3N5 and a molecular weight of 291.66 g/mol. Its IUPAC name is 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID63227010
Molecular FormulaC10H9ClF3N5
Molecular Weight291.66 g/mol
Exact Mass291.05
IUPAC Name2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESNc1cc(-c2nnnn2CCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3N5/c11-7-2-1-6(5-8(7)15)9-16-17-18-19(9)4-3-10(12,13)14/h1-2,5H,3-4,15H2
InChIKeyXCRFZISGQJUXDA-UHFFFAOYSA-N
XLogP2.53
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 63227010) is 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is Nc1cc(-c2nnnn2CCC(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is XCRFZISGQJUXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N5/c11-7-2-1-6(5-8(7)15)9-16-17-18-19(9)4-3-10(12,13)14/h1-2,5H,3-4,15H2.
What are the key properties of 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 291.66 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 63227010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).