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

C9H8ClF2N5 — CID 113304028

IUPAC4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nnnn2CC(F)F)c1
InChIInChI=1S/C9H8ClF2N5/c10-7-2-1-5(13)3-6(7)9-14-15-16-17(9)4-8(11)12/h1-3,8H,4,13H2
InChIKeyNCZJOLQVIQEGGY-UHFFFAOYSA-N
MW259.65 g/mol
LogP1.84
Rot. Bonds3

About 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline

4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline (PubChem CID 113304028) has the molecular formula C9H8ClF2N5 and a molecular weight of 259.65 g/mol. Its IUPAC name is 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline
PubChem CID113304028
Molecular FormulaC9H8ClF2N5
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Name4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(Cl)c(-c2nnnn2CC(F)F)c1
InChIInChI=1S/C9H8ClF2N5/c10-7-2-1-5(13)3-6(7)9-14-15-16-17(9)4-8(11)12/h1-3,8H,4,13H2
InChIKeyNCZJOLQVIQEGGY-UHFFFAOYSA-N
XLogP1.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(1-pentyltetrazol-5-yl)aniline
CID 61353076
4-fluoro-3-[1-(2-methylpropyl)tetrazol-5-yl]aniline
CID 61377924
3-[1-[(2-bromophenyl)methyl]tetrazol-5-yl]-4-chloroaniline
CID 61414414
4-chloro-3-[1-(2-cyclopentylethyl)tetrazol-5-yl]aniline
CID 61377416
4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 55108716
4-chloro-3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119532
4-chloro-3-[1-(3-cyclopentylpropyl)tetrazol-5-yl]aniline
CID 106010924
4-chloro-3-[1-(2,6-dichlorophenyl)tetrazol-5-yl]aniline
CID 65499079
4-chloro-3-[1-(3,3-dimethylbutan-2-yl)tetrazol-5-yl]aniline
CID 104829713
4-chloro-3-[1-(2,5-dichlorophenyl)tetrazol-5-yl]aniline
CID 61353052
3-[1-(4-bromophenyl)tetrazol-5-yl]-4-chloroaniline
CID 61377193
4-chloro-3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]aniline
CID 61378928

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline (CID 113304028) is 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline is Nc1ccc(Cl)c(-c2nnnn2CC(F)F)c1.
What is the InChIKey of 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is NCZJOLQVIQEGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N5/c10-7-2-1-5(13)3-6(7)9-14-15-16-17(9)4-8(11)12/h1-3,8H,4,13H2.
What are the key properties of 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline?
4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 259.65 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(2,2-difluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 113304028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).